Molecule SMILES: C1C2CC3=CC=CN3C12
Rotational constants A, B, C (GHz): 3.82095, 1.61663, 1.25496
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1000.3213
Zero-point vibrational energy (Hartree): 0.15167
Internal energy at 0 K (Hartree): -364.842993
Internal energy at 298.15 K (Hartree): -364.836412
Enthalpy at 298.15 K (Hartree): -364.835468
Free energy at 298.15 K (Hartree): -364.873765
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1871.544964991
Atomization energy at 298.15 K (kcal/mol): -1883.4142977261
Atomization enthalpy at 298.15 K (kcal/mol): -1893.490209739
Atomization free energy at 298.15 K (kcal/mol): -1748.2331714011