Molecule SMILES: [NH3+]C1CCC=C1C([O-])=O
Rotational constants A, B, C (GHz): 2.58673, 1.43271, 0.95672
Dipole moment mu (Debye): 6.5076
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1199.9229
Zero-point vibrational energy (Hartree): 0.149921
Internal energy at 0 K (Hartree): -439.14
Internal energy at 298.15 K (Hartree): -439.131866
Enthalpy at 298.15 K (Hartree): -439.130922
Free energy at 298.15 K (Hartree): -439.172903
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1784.5678250281
Atomization energy at 298.15 K (kcal/mol): -1795.4613812681
Atomization enthalpy at 298.15 K (kcal/mol): -1805.5372932811
Atomization free energy at 298.15 K (kcal/mol): -1662.0812057731