Molecule SMILES: [NH3+]C1CCC(=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.50288, 1.01297, 0.81671
Dipole moment mu (Debye): 4.5435
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1371.3822
Zero-point vibrational energy (Hartree): 0.148715
Internal energy at 0 K (Hartree): -439.128643
Internal energy at 298.15 K (Hartree): -439.119921
Enthalpy at 298.15 K (Hartree): -439.118977
Free energy at 298.15 K (Hartree): -439.162657
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1777.4412053151
Atomization energy at 298.15 K (kcal/mol): -1787.9657862631
Atomization enthalpy at 298.15 K (kcal/mol): -1798.041698276
Atomization free energy at 298.15 K (kcal/mol): -1655.6517485591