Molecule SMILES: CC12CC3=CC4C1N4C23
Rotational constants A, B, C (GHz): 3.12142, 2.12621, 1.63865
Dipole moment mu (Debye): 2.1693
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 865.0065
Zero-point vibrational energy (Hartree): 0.14897
Internal energy at 0 K (Hartree): -364.700816
Internal energy at 298.15 K (Hartree): -364.694245
Enthalpy at 298.15 K (Hartree): -364.6933
Free energy at 298.15 K (Hartree): -364.731144
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1782.327617898
Atomization energy at 298.15 K (kcal/mol): -1794.2032257231
Atomization enthalpy at 298.15 K (kcal/mol): -1804.278510227
Atomization free energy at 298.15 K (kcal/mol): -1658.737210312