Molecule SMILES: OC1C2C1C1=NC=NN21
Rotational constants A, B, C (GHz): 4.90935, 1.2907, 1.1887
Dipole moment mu (Debye): 3.3466
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1000.8613
Zero-point vibrational energy (Hartree): 0.103006
Internal energy at 0 K (Hartree): -432.803742
Internal energy at 298.15 K (Hartree): -432.797182
Enthalpy at 298.15 K (Hartree): -432.796238
Free energy at 298.15 K (Hartree): -432.8347
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1413.373033695
Atomization energy at 298.15 K (kcal/mol): -1421.699450616
Atomization enthalpy at 298.15 K (kcal/mol): -1429.403378609
Atomization free energy at 298.15 K (kcal/mol): -1316.0476428131