Molecule SMILES: OC1CC1C1=NC=NN1
Rotational constants A, B, C (GHz): 3.93262, 1.21615, 1.03533
Dipole moment mu (Debye): 3.4256
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1132.1859
Zero-point vibrational energy (Hartree): 0.12711
Internal energy at 0 K (Hartree): -434.075149
Internal energy at 298.15 K (Hartree): -434.067718
Enthalpy at 298.15 K (Hartree): -434.066774
Free energy at 298.15 K (Hartree): -434.107385
Heat capacity at 298.15 K (cal/mol K): 28.302
Atomization energy at 0 K (kcal/mol): -1583.3407489441
Atomization energy at 298.15 K (kcal/mol): -1592.897711014
Atomization enthalpy at 298.15 K (kcal/mol): -1601.787631017
Atomization free energy at 298.15 K (kcal/mol): -1473.4463527921