Molecule SMILES: CN=CN(C=O)C=O
Rotational constants A, B, C (GHz): 4.3481, 1.19886, 0.94524
Dipole moment mu (Debye): 5.3742
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1165.6837
Zero-point vibrational energy (Hartree): 0.104746
Internal energy at 0 K (Hartree): -415.8913
Internal energy at 298.15 K (Hartree): -415.882717
Enthalpy at 298.15 K (Hartree): -415.881773
Free energy at 298.15 K (Hartree): -415.924971
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1384.092836246
Atomization energy at 298.15 K (kcal/mol): -1391.149174951
Atomization enthalpy at 298.15 K (kcal/mol): -1398.853730453
Atomization free energy at 298.15 K (kcal/mol): -1290.963598047