Molecule SMILES: CC1CC([NH+]1C)C([O-])=O
Rotational constants A, B, C (GHz): 2.99905, 1.13118, 0.97145
Dipole moment mu (Debye): 5.3035
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1282.915
Zero-point vibrational energy (Hartree): 0.170398
Internal energy at 0 K (Hartree): -440.306196
Internal energy at 298.15 K (Hartree): -440.296891
Enthalpy at 298.15 K (Hartree): -440.295947
Free energy at 298.15 K (Hartree): -440.34044
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1888.5146908781
Atomization energy at 298.15 K (kcal/mol): -1900.4505395671
Atomization enthalpy at 298.15 K (kcal/mol): -1911.71244359
Atomization free energy at 298.15 K (kcal/mol): -1753.4985994201