Molecule SMILES: COC(C)C12CCC1O2
Rotational constants A, B, C (GHz): 3.02676, 1.18004, 0.95946
Dipole moment mu (Debye): 1.4698
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1305.4613
Zero-point vibrational energy (Hartree): 0.180358
Internal energy at 0 K (Hartree): -424.181161
Internal energy at 298.15 K (Hartree): -424.171595
Enthalpy at 298.15 K (Hartree): -424.170651
Free energy at 298.15 K (Hartree): -424.216021
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1958.658274407
Atomization energy at 298.15 K (kcal/mol): -1971.3195235001
Atomization enthalpy at 298.15 K (kcal/mol): -1983.174423528
Atomization free energy at 298.15 K (kcal/mol): -1817.651354526