Molecule SMILES: CC1CC=CC1C(N)=O
Rotational constants A, B, C (GHz): 2.75829, 1.3173, 1.11741
Dipole moment mu (Debye): 3.4918
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1171.9538
Zero-point vibrational energy (Hartree): 0.171226
Internal energy at 0 K (Hartree): -403.199161
Internal energy at 298.15 K (Hartree): -403.189848
Enthalpy at 298.15 K (Hartree): -403.188904
Free energy at 298.15 K (Hartree): -403.233582
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1958.0251178261
Atomization energy at 298.15 K (kcal/mol): -1969.9565739521
Atomization enthalpy at 298.15 K (kcal/mol): -1981.218477975
Atomization free energy at 298.15 K (kcal/mol): -1823.3761191331