Molecule SMILES: OCCN1N=NNC1=N
Rotational constants A, B, C (GHz): 3.12168, 1.2719, 0.93917
Dipole moment mu (Debye): 2.9108
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1192.8766
Zero-point vibrational energy (Hartree): 0.125442
Internal energy at 0 K (Hartree): -467.347849
Internal energy at 298.15 K (Hartree): -467.339408
Enthalpy at 298.15 K (Hartree): -467.338464
Free energy at 298.15 K (Hartree): -467.381874
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1456.911490642
Atomization energy at 298.15 K (kcal/mol): -1465.833413604
Atomization enthalpy at 298.15 K (kcal/mol): -1474.723333607
Atomization free energy at 298.15 K (kcal/mol): -1347.523494253