Molecule SMILES: OC1=C2C3CC3N2N=N1
Rotational constants A, B, C (GHz): 3.6392, 1.59467, 1.2329
Dipole moment mu (Debye): 3.6711
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 959.5191
Zero-point vibrational energy (Hartree): 0.102827
Internal energy at 0 K (Hartree): -432.787216
Internal energy at 298.15 K (Hartree): -432.780723
Enthalpy at 298.15 K (Hartree): -432.779779
Free energy at 298.15 K (Hartree): -432.818102
Heat capacity at 298.15 K (cal/mol K): 25.59
Atomization energy at 0 K (kcal/mol): -1403.0028199611
Atomization energy at 298.15 K (kcal/mol): -1411.3712799851
Atomization enthalpy at 298.15 K (kcal/mol): -1419.075207978
Atomization free energy at 298.15 K (kcal/mol): -1305.632248431