Molecule SMILES: CC1NC1(CO)C1CO1
Rotational constants A, B, C (GHz): 2.36581, 1.29051, 1.03951
Dipole moment mu (Debye): 2.5044
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1241.7682
Zero-point vibrational energy (Hartree): 0.17024
Internal energy at 0 K (Hartree): -440.23111
Internal energy at 298.15 K (Hartree): -440.221758
Enthalpy at 298.15 K (Hartree): -440.220814
Free energy at 298.15 K (Hartree): -440.265289
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -1841.397550104
Atomization energy at 298.15 K (kcal/mol): -1853.3039058701
Atomization enthalpy at 298.15 K (kcal/mol): -1864.565809893
Atomization free energy at 298.15 K (kcal/mol): -1706.340670561