Molecule SMILES: CC12NC1C=CC1NC21
Rotational constants A, B, C (GHz): 2.60573, 1.81466, 1.35461
Dipole moment mu (Debye): 2.6573
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1008.3141
Zero-point vibrational energy (Hartree): 0.161706
Internal energy at 0 K (Hartree): -382.028334
Internal energy at 298.15 K (Hartree): -382.020878
Enthalpy at 298.15 K (Hartree): -382.019934
Free energy at 298.15 K (Hartree): -382.059737
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1838.901319302
Atomization energy at 298.15 K (kcal/mol): -1851.109506897
Atomization enthalpy at 298.15 K (kcal/mol): -1861.778414915
Atomization free energy at 298.15 K (kcal/mol): -1708.991896086