Molecule SMILES: CCN=CNC=O
Rotational constants A, B, C (GHz): 6.61268, 1.25117, 1.06593
Dipole moment mu (Debye): 1.8765
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1063.4638
Zero-point vibrational energy (Hartree): 0.124772
Internal energy at 0 K (Hartree): -341.867138
Internal energy at 298.15 K (Hartree): -341.859401
Enthalpy at 298.15 K (Hartree): -341.858457
Free energy at 298.15 K (Hartree): -341.899404
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1409.112247585
Atomization energy at 298.15 K (kcal/mol): -1417.588011648
Atomization enthalpy at 298.15 K (kcal/mol): -1425.886190664
Atomization free energy at 298.15 K (kcal/mol): -1311.113539546