Molecule SMILES: CC1CC2NC2C1O
Rotational constants A, B, C (GHz): 3.23685, 2.05803, 1.53144
Dipole moment mu (Debye): 2.919
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 886.3113
Zero-point vibrational energy (Hartree): 0.167531
Internal energy at 0 K (Hartree): -365.050195
Internal energy at 298.15 K (Hartree): -365.042798
Enthalpy at 298.15 K (Hartree): -365.041854
Free energy at 298.15 K (Hartree): -365.081673
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1768.39566308
Atomization energy at 298.15 K (kcal/mol): -1780.640246197
Atomization enthalpy at 298.15 K (kcal/mol): -1791.309781724
Atomization free energy at 298.15 K (kcal/mol): -1641.0270238051