Molecule SMILES: CN=C1NC(CO)CO1
Rotational constants A, B, C (GHz): 3.19892, 1.04684, 0.89489
Dipole moment mu (Debye): 3.8563
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1353.3017
Zero-point vibrational energy (Hartree): 0.159669
Internal energy at 0 K (Hartree): -456.353552
Internal energy at 298.15 K (Hartree): -456.344057
Enthalpy at 298.15 K (Hartree): -456.343113
Free energy at 298.15 K (Hartree): -456.388714
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1769.626835738
Atomization energy at 298.15 K (kcal/mol): -1780.5542774641
Atomization enthalpy at 298.15 K (kcal/mol): -1791.223185482
Atomization free energy at 298.15 K (kcal/mol): -1641.564171509