Molecule SMILES: OC1CN2N=NC=C2C1
Rotational constants A, B, C (GHz): 3.88909, 1.37846, 1.1671
Dipole moment mu (Debye): 5.5958
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1034.7891
Zero-point vibrational energy (Hartree): 0.127497
Internal energy at 0 K (Hartree): -434.068169
Internal energy at 298.15 K (Hartree): -434.061122
Enthalpy at 298.15 K (Hartree): -434.060177
Free energy at 298.15 K (Hartree): -434.099925
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1578.960736124
Atomization energy at 298.15 K (kcal/mol): -1588.75866165
Atomization enthalpy at 298.15 K (kcal/mol): -1597.647954144
Atomization free energy at 298.15 K (kcal/mol): -1468.765135652