Molecule SMILES: CC1CC2C3N1CC23O
Rotational constants A, B, C (GHz): 3.82132, 1.3427, 1.23462
Dipole moment mu (Debye): 2.2305
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1081.9949
Zero-point vibrational energy (Hartree): 0.172126
Internal energy at 0 K (Hartree): -403.10805
Internal energy at 298.15 K (Hartree): -403.100232
Enthalpy at 298.15 K (Hartree): -403.099288
Free energy at 298.15 K (Hartree): -403.139779
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1900.852145327
Atomization energy at 298.15 K (kcal/mol): -1913.7217274081
Atomization enthalpy at 298.15 K (kcal/mol): -1924.983631431
Atomization free energy at 298.15 K (kcal/mol): -1764.513892406