Molecule SMILES: [NH3+]C1CC1CC([O-])=O
Rotational constants A, B, C (GHz): 3.5954, 1.53309, 1.30859
Dipole moment mu (Debye): 6.5701
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 965.8274
Zero-point vibrational energy (Hartree): 0.143682
Internal energy at 0 K (Hartree): -401.019554
Internal energy at 298.15 K (Hartree): -401.011875
Enthalpy at 298.15 K (Hartree): -401.010931
Free energy at 298.15 K (Hartree): -401.051672
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1612.8349269621
Atomization energy at 298.15 K (kcal/mol): -1623.1248195441
Atomization enthalpy at 298.15 K (kcal/mol): -1632.6083630611
Atomization free energy at 298.15 K (kcal/mol): -1498.9828315471