Molecule SMILES: COC12CC(CC1)C2O
Rotational constants A, B, C (GHz): 2.6019, 1.45498, 1.28519
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1108.6664
Zero-point vibrational energy (Hartree): 0.1832
Internal energy at 0 K (Hartree): -424.207106
Internal energy at 298.15 K (Hartree): -424.19843
Enthalpy at 298.15 K (Hartree): -424.197485
Free energy at 298.15 K (Hartree): -424.240143
Heat capacity at 298.15 K (cal/mol K): 33.806
Atomization energy at 0 K (kcal/mol): -1974.9389954121
Atomization energy at 298.15 K (kcal/mol): -1988.158727515
Atomization enthalpy at 298.15 K (kcal/mol): -2000.013000034
Atomization free energy at 298.15 K (kcal/mol): -1832.7881266241