Molecule SMILES: [NH3+]C1(CCC1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.40584, 1.33598, 1.22616
Dipole moment mu (Debye): 4.0132
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1111.122
Zero-point vibrational energy (Hartree): 0.148002
Internal energy at 0 K (Hartree): -476.245776
Internal energy at 298.15 K (Hartree): -476.236987
Enthalpy at 298.15 K (Hartree): -476.236043
Free energy at 298.15 K (Hartree): -476.279408
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1714.2673642491
Atomization energy at 298.15 K (kcal/mol): -1724.7492745851
Atomization enthalpy at 298.15 K (kcal/mol): -1734.8251865981
Atomization free energy at 298.15 K (kcal/mol): -1591.9821753831