Molecule SMILES: CC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.46053, 1.83384, 1.62051
Dipole moment mu (Debye): 0.0778
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 935.0977
Zero-point vibrational energy (Hartree): 0.203814
Internal energy at 0 K (Hartree): -313.077874
Internal energy at 298.15 K (Hartree): -313.070587
Enthalpy at 298.15 K (Hartree): -313.069643
Free energy at 298.15 K (Hartree): -313.108771
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -2070.701888884
Atomization energy at 298.15 K (kcal/mol): -2085.6824112411
Atomization enthalpy at 298.15 K (kcal/mol): -2098.130934783
Atomization free energy at 298.15 K (kcal/mol): -1923.476354813