Molecule SMILES: N=C1NN=NC=C1C=O
Rotational constants A, B, C (GHz): 2.78335, 1.55918, 0.99936
Dipole moment mu (Debye): 3.3887
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.1121
HOMO-LUMO gap (Hartree): 0.1421
Electronic spatial extent r2 (Bohr^2): 1071.8238
Zero-point vibrational energy (Hartree): 0.090329
Internal energy at 0 K (Hartree): -448.909122
Internal energy at 298.15 K (Hartree): -448.901775
Enthalpy at 298.15 K (Hartree): -448.900831
Free energy at 298.15 K (Hartree): -448.941412
Heat capacity at 298.15 K (cal/mol K): 26.623
Atomization energy at 0 K (kcal/mol): -1330.895760771
Atomization energy at 298.15 K (kcal/mol): -1337.839147856
Atomization enthalpy at 298.15 K (kcal/mol): -1344.950079844
Atomization free energy at 298.15 K (kcal/mol): -1240.783585844