Molecule SMILES: CC1=CON=C1C1CO1
Rotational constants A, B, C (GHz): 3.09572, 1.39223, 1.03209
Dipole moment mu (Debye): 2.732
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1121.4583
Zero-point vibrational energy (Hartree): 0.124259
Internal energy at 0 K (Hartree): -437.858728
Internal energy at 298.15 K (Hartree): -437.850795
Enthalpy at 298.15 K (Hartree): -437.849851
Free energy at 298.15 K (Hartree): -437.89171
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1608.409733494
Atomization energy at 298.15 K (kcal/mol): -1617.652313555
Atomization enthalpy at 298.15 K (kcal/mol): -1626.542233558
Atomization free energy at 298.15 K (kcal/mol): -1499.343649222