Molecule SMILES: O1C=C2C=CC=C2N=N1
Rotational constants A, B, C (GHz): 2.45908, 1.79057, 1.03612
Dipole moment mu (Debye): 3.171
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1047.955
Zero-point vibrational energy (Hartree): 0.089521
Internal energy at 0 K (Hartree): -415.626068
Internal energy at 298.15 K (Hartree): -415.618704
Enthalpy at 298.15 K (Hartree): -415.61776
Free energy at 298.15 K (Hartree): -415.65819
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1450.827790887
Atomization energy at 298.15 K (kcal/mol): -1457.761765337
Atomization enthalpy at 298.15 K (kcal/mol): -1464.872697325
Atomization free energy at 298.15 K (kcal/mol): -1361.2264082861