Molecule SMILES: CC1C=CC2CC2C1C
Rotational constants A, B, C (GHz): 2.16977, 1.72475, 1.24102
Dipole moment mu (Debye): 0.3071
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1141.504
Zero-point vibrational energy (Hartree): 0.207628
Internal energy at 0 K (Hartree): -351.162299
Internal energy at 298.15 K (Hartree): -351.153639
Enthalpy at 298.15 K (Hartree): -351.152695
Free energy at 298.15 K (Hartree): -351.194877
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -2219.8312852611
Atomization energy at 298.15 K (kcal/mol): -2234.8394180141
Atomization enthalpy at 298.15 K (kcal/mol): -2247.880310052
Atomization free energy at 298.15 K (kcal/mol): -2064.5334754141