Molecule SMILES: OC1CC1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.90823, 1.20377, 1.03675
Dipole moment mu (Debye): 5.1171
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1134.5708
Zero-point vibrational energy (Hartree): 0.126433
Internal energy at 0 K (Hartree): -434.048123
Internal energy at 298.15 K (Hartree): -434.040771
Enthalpy at 298.15 K (Hartree): -434.039827
Free energy at 298.15 K (Hartree): -434.080325
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1566.38169071
Atomization energy at 298.15 K (kcal/mol): -1575.9882259911
Atomization enthalpy at 298.15 K (kcal/mol): -1584.878145994
Atomization free energy at 298.15 K (kcal/mol): -1456.4659592521