Molecule SMILES: CC1OC2C1C1NC21C
Rotational constants A, B, C (GHz): 4.05777, 1.22736, 1.13419
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1169.2701
Zero-point vibrational energy (Hartree): 0.170633
Internal energy at 0 K (Hartree): -403.080176
Internal energy at 298.15 K (Hartree): -403.071938
Enthalpy at 298.15 K (Hartree): -403.070994
Free energy at 298.15 K (Hartree): -403.112491
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1883.3609594611
Atomization energy at 298.15 K (kcal/mol): -1895.966987762
Atomization enthalpy at 298.15 K (kcal/mol): -1907.228891785
Atomization free energy at 298.15 K (kcal/mol): -1747.390426814