Molecule SMILES: OC1=COC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.08803, 1.5154, 1.01866
Dipole moment mu (Debye): 3.6805
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1061.447
Zero-point vibrational energy (Hartree): 0.088534
Internal energy at 0 K (Hartree): -489.882473
Internal energy at 298.15 K (Hartree): -489.874612
Enthalpy at 298.15 K (Hartree): -489.873667
Free energy at 298.15 K (Hartree): -489.915653
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1338.3725305061
Atomization energy at 298.15 K (kcal/mol): -1344.993377965
Atomization enthalpy at 298.15 K (kcal/mol): -1352.103682444
Atomization free energy at 298.15 K (kcal/mol): -1248.9230050831