Molecule SMILES: CC1(CCC=CC1)C
Rotational constants A, B, C (GHz): 3.12035, 1.7841, 1.54569
Dipole moment mu (Debye): 0.1441
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 969.7418
Zero-point vibrational energy (Hartree): 0.201366
Internal energy at 0 K (Hartree): -313.099736
Internal energy at 298.15 K (Hartree): -313.091536
Enthalpy at 298.15 K (Hartree): -313.090592
Free energy at 298.15 K (Hartree): -313.131387
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -2084.420490642
Atomization energy at 298.15 K (kcal/mol): -2098.8280972821
Atomization enthalpy at 298.15 K (kcal/mol): -2111.276620824
Atomization free energy at 298.15 K (kcal/mol): -1937.6680983571