Molecule SMILES: C1NC1C1CC2CC2O1
Rotational constants A, B, C (GHz): 3.17647, 1.34736, 1.29563
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1085.2616
Zero-point vibrational energy (Hartree): 0.173151
Internal energy at 0 K (Hartree): -403.104839
Internal energy at 298.15 K (Hartree): -403.097085
Enthalpy at 298.15 K (Hartree): -403.096141
Free energy at 298.15 K (Hartree): -403.137398
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1898.8372139281
Atomization energy at 298.15 K (kcal/mol): -1911.7469565851
Atomization enthalpy at 298.15 K (kcal/mol): -1923.008860608
Atomization free energy at 298.15 K (kcal/mol): -1763.0197934771