Molecule SMILES: COC1CC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.59735, 1.42641, 1.25567
Dipole moment mu (Debye): 2.9729
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1122.8774
Zero-point vibrational energy (Hartree): 0.183792
Internal energy at 0 K (Hartree): -424.212358
Internal energy at 298.15 K (Hartree): -424.203853
Enthalpy at 298.15 K (Hartree): -424.202909
Free energy at 298.15 K (Hartree): -424.245316
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1978.2346726801
Atomization energy at 298.15 K (kcal/mol): -1991.5617088221
Atomization enthalpy at 298.15 K (kcal/mol): -2003.41660885
Atomization free energy at 298.15 K (kcal/mol): -1836.0342306811