Molecule SMILES: C1CC2C3NC3C=CC12
Rotational constants A, B, C (GHz): 2.69221, 1.87754, 1.37965
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 992.4827
Zero-point vibrational energy (Hartree): 0.17495
Internal energy at 0 K (Hartree): -365.989214
Internal energy at 298.15 K (Hartree): -365.982167
Enthalpy at 298.15 K (Hartree): -365.981223
Free energy at 298.15 K (Hartree): -366.020453
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1962.957338566
Atomization energy at 298.15 K (kcal/mol): -1976.3113575951
Atomization enthalpy at 298.15 K (kcal/mol): -1987.573261618
Atomization free energy at 298.15 K (kcal/mol): -1826.567629907