Molecule SMILES: OC1=COC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.2106, 1.46698, 1.00691
Dipole moment mu (Debye): 4.4172
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1069.653
Zero-point vibrational energy (Hartree): 0.089681
Internal energy at 0 K (Hartree): -489.910561
Internal energy at 298.15 K (Hartree): -489.90306
Enthalpy at 298.15 K (Hartree): -489.902116
Free energy at 298.15 K (Hartree): -489.942704
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1355.998003298
Atomization energy at 298.15 K (kcal/mol): -1362.844753997
Atomization enthalpy at 298.15 K (kcal/mol): -1369.955685985
Atomization free energy at 298.15 K (kcal/mol): -1265.897751042