Molecule SMILES: CCN=COC(=O)C=O
Rotational constants A, B, C (GHz): 4.38897, 0.71709, 0.62111
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0979
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1733.6707
Zero-point vibrational energy (Hartree): 0.120678
Internal energy at 0 K (Hartree): -475.045939
Internal energy at 298.15 K (Hartree): -475.036227
Enthalpy at 298.15 K (Hartree): -475.035283
Free energy at 298.15 K (Hartree): -475.082115
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1589.21046813
Atomization energy at 298.15 K (kcal/mol): -1597.336082171
Atomization enthalpy at 298.15 K (kcal/mol): -1606.226002174
Atomization free energy at 298.15 K (kcal/mol): -1481.892623932