Molecule SMILES: CC1=CC2C3CC2C13C
Rotational constants A, B, C (GHz): 2.86378, 1.75828, 1.26847
Dipole moment mu (Debye): 0.3951
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1061.0232
Zero-point vibrational energy (Hartree): 0.182849
Internal energy at 0 K (Hartree): -349.91245
Internal energy at 298.15 K (Hartree): -349.904454
Enthalpy at 298.15 K (Hartree): -349.90351
Free energy at 298.15 K (Hartree): -349.944293
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -2063.391409034
Atomization energy at 298.15 K (kcal/mol): -2077.0391022751
Atomization enthalpy at 298.15 K (kcal/mol): -2088.894002303
Atomization free energy at 298.15 K (kcal/mol): -1921.0033418441