Molecule SMILES: OC1CC1N=CNC=O
Rotational constants A, B, C (GHz): 3.21993, 0.94713, 0.79038
Dipole moment mu (Debye): 5.8879
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1426.6973
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -455.141822
Internal energy at 298.15 K (Hartree): -455.132747
Enthalpy at 298.15 K (Hartree): -455.131802
Free energy at 298.15 K (Hartree): -455.176622
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1637.106975082
Atomization energy at 298.15 K (kcal/mol): -1646.5208651
Atomization enthalpy at 298.15 K (kcal/mol): -1656.003153599
Atomization free energy at 298.15 K (kcal/mol): -1522.188114367