Molecule SMILES: COC=NC1(CC1)CO
Rotational constants A, B, C (GHz): 2.82181, 0.89024, 0.74373
Dipole moment mu (Debye): 4.5566
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1582.733
Zero-point vibrational energy (Hartree): 0.168625
Internal energy at 0 K (Hartree): -440.254967
Internal energy at 298.15 K (Hartree): -440.244746
Enthalpy at 298.15 K (Hartree): -440.243802
Free energy at 298.15 K (Hartree): -440.291255
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -1856.3680323171
Atomization energy at 298.15 K (kcal/mol): -1867.729082762
Atomization enthalpy at 298.15 K (kcal/mol): -1878.990986785
Atomization free energy at 298.15 K (kcal/mol): -1722.634569255