Molecule SMILES: O=C1NN=NC=CC1=O
Rotational constants A, B, C (GHz): 2.74322, 1.73684, 1.06682
Dipole moment mu (Debye): 2.4158
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.1174
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 1002.9431
Zero-point vibrational energy (Hartree): 0.078037
Internal energy at 0 K (Hartree): -468.781162
Internal energy at 298.15 K (Hartree): -468.773896
Enthalpy at 298.15 K (Hartree): -468.772952
Free energy at 298.15 K (Hartree): -468.814767
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1262.870647626
Atomization energy at 298.15 K (kcal/mol): -1268.976310196
Atomization enthalpy at 298.15 K (kcal/mol): -1275.494246179
Atomization free energy at 298.15 K (kcal/mol): -1180.321211167