Molecule SMILES: CC1C2CC3C2C=CC13
Rotational constants A, B, C (GHz): 2.77937, 1.89945, 1.50132
Dipole moment mu (Debye): 0.2212
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 972.5585
Zero-point vibrational energy (Hartree): 0.186309
Internal energy at 0 K (Hartree): -349.946552
Internal energy at 298.15 K (Hartree): -349.939699
Enthalpy at 298.15 K (Hartree): -349.938755
Free energy at 298.15 K (Hartree): -349.977226
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -2084.790720952
Atomization energy at 298.15 K (kcal/mol): -2099.1556569801
Atomization enthalpy at 298.15 K (kcal/mol): -2111.010557008
Atomization free energy at 298.15 K (kcal/mol): -1941.669095741