Molecule SMILES: CC1C(C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.8976, 1.56838, 1.46116
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 998.7801
Zero-point vibrational energy (Hartree): 0.164704
Internal energy at 0 K (Hartree): -365.095597
Internal energy at 298.15 K (Hartree): -365.086322
Enthalpy at 298.15 K (Hartree): -365.085378
Free energy at 298.15 K (Hartree): -365.129241
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1796.8858266981
Atomization energy at 298.15 K (kcal/mol): -1807.9519479131
Atomization enthalpy at 298.15 K (kcal/mol): -1818.62148344
Atomization free energy at 298.15 K (kcal/mol): -1670.8763719171