Molecule SMILES: COC(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.30314, 0.94533, 0.72182
Dipole moment mu (Debye): 5.064
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1542.2289
Zero-point vibrational energy (Hartree): 0.144634
Internal energy at 0 K (Hartree): -476.238412
Internal energy at 298.15 K (Hartree): -476.228068
Enthalpy at 298.15 K (Hartree): -476.227124
Free energy at 298.15 K (Hartree): -476.275725
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1709.646387973
Atomization energy at 298.15 K (kcal/mol): -1719.1525218141
Atomization enthalpy at 298.15 K (kcal/mol): -1729.2284338271
Atomization free energy at 298.15 K (kcal/mol): -1589.671059736