Molecule SMILES: C1C2CC1C21CCC=C1
Rotational constants A, B, C (GHz): 3.72853, 1.39666, 1.16949
Dipole moment mu (Debye): 0.2105
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1115.1076
Zero-point vibrational energy (Hartree): 0.185523
Internal energy at 0 K (Hartree): -349.914005
Internal energy at 298.15 K (Hartree): -349.906704
Enthalpy at 298.15 K (Hartree): -349.90576
Free energy at 298.15 K (Hartree): -349.946312
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -2064.367185529
Atomization energy at 298.15 K (kcal/mol): -2078.4509975251
Atomization enthalpy at 298.15 K (kcal/mol): -2090.305897553
Atomization free energy at 298.15 K (kcal/mol): -1922.270282515