Molecule SMILES: CN=CN(CCO)C=O
Rotational constants A, B, C (GHz): 3.46657, 0.83909, 0.71447
Dipole moment mu (Debye): 4.6669
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1596.0008
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -456.363871
Internal energy at 298.15 K (Hartree): -456.353852
Enthalpy at 298.15 K (Hartree): -456.352908
Free energy at 298.15 K (Hartree): -456.399788
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1776.102101109
Atomization energy at 298.15 K (kcal/mol): -1786.700728119
Atomization enthalpy at 298.15 K (kcal/mol): -1797.369636137
Atomization free energy at 298.15 K (kcal/mol): -1648.513206175