Molecule SMILES: CC12CC1CCCO2
Rotational constants A, B, C (GHz): 3.22179, 2.01103, 1.58
Dipole moment mu (Debye): 1.1871
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 906.0467
Zero-point vibrational energy (Hartree): 0.178511
Internal energy at 0 K (Hartree): -349.002182
Internal energy at 298.15 K (Hartree): -348.994665
Enthalpy at 298.15 K (Hartree): -348.993721
Free energy at 298.15 K (Hartree): -349.033442
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1886.8712448071
Atomization energy at 298.15 K (kcal/mol): -1899.9297070971
Atomization enthalpy at 298.15 K (kcal/mol): -1911.192238629
Atomization free energy at 298.15 K (kcal/mol): -1752.988434603