Molecule SMILES: CC1=NC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 5.52918, 0.95359, 0.86174
Dipole moment mu (Debye): 1.5432
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1326.8237
Zero-point vibrational energy (Hartree): 0.124217
Internal energy at 0 K (Hartree): -437.90136
Internal energy at 298.15 K (Hartree): -437.893263
Enthalpy at 298.15 K (Hartree): -437.892319
Free energy at 298.15 K (Hartree): -437.934863
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1635.1616971821
Atomization energy at 298.15 K (kcal/mol): -1644.301365767
Atomization enthalpy at 298.15 K (kcal/mol): -1653.19128577
Atomization free energy at 298.15 K (kcal/mol): -1526.422545099