Molecule SMILES: O=CC1=NON=NC1=O
Rotational constants A, B, C (GHz): 2.32344, 0.86405, 0.76841
Dipole moment mu (Debye): 3.3166
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1387
Electronic spatial extent r2 (Bohr^2): 1432.2319
Zero-point vibrational energy (Hartree): 0.045528
Internal energy at 0 K (Hartree): -504.72313
Internal energy at 298.15 K (Hartree): -504.71211
Enthalpy at 298.15 K (Hartree): -504.711165
Free energy at 298.15 K (Hartree): -504.764621
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1090.1218124891
Atomization energy at 298.15 K (kcal/mol): -1092.094073276
Atomization enthalpy at 298.15 K (kcal/mol): -1097.42538974
Atomization free energy at 298.15 K (kcal/mol): -1025.635850104