Molecule SMILES: OC1=NOC(=C1)C1CO1
Rotational constants A, B, C (GHz): 6.05781, 0.95408, 0.87141
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1259.3682
Zero-point vibrational energy (Hartree): 0.101042
Internal energy at 0 K (Hartree): -473.79064
Internal energy at 298.15 K (Hartree): -473.78322
Enthalpy at 298.15 K (Hartree): -473.782276
Free energy at 298.15 K (Hartree): -473.823292
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1429.350667853
Atomization energy at 298.15 K (kcal/mol): -1437.137427034
Atomization enthalpy at 298.15 K (kcal/mol): -1444.841355027
Atomization free energy at 298.15 K (kcal/mol): -1333.192443711