Molecule SMILES: C1C2CC3=CNC=C3C12
Rotational constants A, B, C (GHz): 3.86022, 1.52364, 1.19507
Dipole moment mu (Debye): 1.4858
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1032.0694
Zero-point vibrational energy (Hartree): 0.151938
Internal energy at 0 K (Hartree): -364.842363
Internal energy at 298.15 K (Hartree): -364.835645
Enthalpy at 298.15 K (Hartree): -364.834701
Free energy at 298.15 K (Hartree): -364.873103
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1871.149634321
Atomization energy at 298.15 K (kcal/mol): -1882.9329983231
Atomization enthalpy at 298.15 K (kcal/mol): -1893.008910336
Atomization free energy at 298.15 K (kcal/mol): -1747.8177604431