Molecule SMILES: C1CN=CN(C1=O)C=O
Rotational constants A, B, C (GHz): 2.64331, 1.58948, 1.02024
Dipole moment mu (Debye): 2.5366
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1093.8429
Zero-point vibrational energy (Hartree): 0.114055
Internal energy at 0 K (Hartree): -454.013549
Internal energy at 298.15 K (Hartree): -454.005952
Enthalpy at 298.15 K (Hartree): -454.005008
Free energy at 298.15 K (Hartree): -454.046019
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1556.957133039
Atomization energy at 298.15 K (kcal/mol): -1565.521375871
Atomization enthalpy at 298.15 K (kcal/mol): -1573.818299869
Atomization free energy at 298.15 K (kcal/mol): -1453.947138126