Molecule SMILES: CC1C=CC2(O)CCC12
Rotational constants A, B, C (GHz): 2.66532, 1.51253, 1.23711
Dipole moment mu (Debye): 1.1736
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1113.3445
Zero-point vibrational energy (Hartree): 0.182712
Internal energy at 0 K (Hartree): -387.093809
Internal energy at 298.15 K (Hartree): -387.085113
Enthalpy at 298.15 K (Hartree): -387.084169
Free energy at 298.15 K (Hartree): -387.126675
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -2040.5199610021
Atomization energy at 298.15 K (kcal/mol): -2053.727770434
Atomization enthalpy at 298.15 K (kcal/mol): -2065.582670462
Atomization free energy at 298.15 K (kcal/mol): -1898.517811847