Molecule SMILES: CCN=CN(C=O)C=O
Rotational constants A, B, C (GHz): 3.57679, 0.82082, 0.67316
Dipole moment mu (Debye): 5.812
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1618.4521
Zero-point vibrational energy (Hartree): 0.133254
Internal energy at 0 K (Hartree): -455.179915
Internal energy at 298.15 K (Hartree): -455.17009
Enthalpy at 298.15 K (Hartree): -455.169146
Free energy at 298.15 K (Hartree): -455.215647
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1661.010675419
Atomization energy at 298.15 K (kcal/mol): -1669.953933687
Atomization enthalpy at 298.15 K (kcal/mol): -1679.436849695
Atomization free energy at 298.15 K (kcal/mol): -1546.676653092