Molecule SMILES: CC1=CCn2c1ccc2
Rotational constants A, B, C (GHz): 3.13379, 1.65058, 1.09586
Dipole moment mu (Debye): 1.6783
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1091.4016
Zero-point vibrational energy (Hartree): 0.150169
Internal energy at 0 K (Hartree): -364.869202
Internal energy at 298.15 K (Hartree): -364.861715
Enthalpy at 298.15 K (Hartree): -364.860771
Free energy at 298.15 K (Hartree): -364.900932
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1887.991348372
Atomization energy at 298.15 K (kcal/mol): -1899.2921579531
Atomization enthalpy at 298.15 K (kcal/mol): -1909.368069966
Atomization free energy at 298.15 K (kcal/mol): -1765.2807084041