Molecule SMILES: CC1=CC2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.37434, 1.80768, 1.40557
Dipole moment mu (Debye): 1.8665
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1038.7054
Zero-point vibrational energy (Hartree): 0.183517
Internal energy at 0 K (Hartree): -387.10262
Internal energy at 298.15 K (Hartree): -387.094444
Enthalpy at 298.15 K (Hartree): -387.093499
Free energy at 298.15 K (Hartree): -387.134641
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -2046.0489428011
Atomization energy at 298.15 K (kcal/mol): -2059.5830569131
Atomization enthalpy at 298.15 K (kcal/mol): -2071.437329432
Atomization free energy at 298.15 K (kcal/mol): -1903.5165485411