Molecule SMILES: CC1C2C1C1CC2C1C
Rotational constants A, B, C (GHz): 3.63951, 1.18665, 1.10902
Dipole moment mu (Debye): 0.0212
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.1017
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1245.1404
Zero-point vibrational energy (Hartree): 0.207756
Internal energy at 0 K (Hartree): -351.121068
Internal energy at 298.15 K (Hartree): -351.1129
Enthalpy at 298.15 K (Hartree): -351.111956
Free energy at 298.15 K (Hartree): -351.153122
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -2193.958461682
Atomization energy at 298.15 K (kcal/mol): -2209.2753288631
Atomization enthalpy at 298.15 K (kcal/mol): -2222.316220901
Atomization free energy at 298.15 K (kcal/mol): -2038.3318371191