Molecule SMILES: NC(=O)C(=N)OC=O
Rotational constants A, B, C (GHz): 3.90125, 1.54944, 1.12948
Dipole moment mu (Debye): 4.4655
Isotropic polarizability alpha (Bohr^3): 54.95
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 958.5144
Zero-point vibrational energy (Hartree): 0.082688
Internal energy at 0 K (Hartree): -451.850836
Internal energy at 298.15 K (Hartree): -451.842965
Enthalpy at 298.15 K (Hartree): -451.842021
Free energy at 298.15 K (Hartree): -451.883821
Heat capacity at 298.15 K (cal/mol K): 27.252
Atomization energy at 0 K (kcal/mol): -1222.368079221
Atomization energy at 298.15 K (kcal/mol): -1228.093471337
Atomization enthalpy at 298.15 K (kcal/mol): -1234.612034829
Atomization free energy at 298.15 K (kcal/mol): -1141.923307948