Molecule SMILES: CC1OC11CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.34465, 1.05742, 0.96473
Dipole moment mu (Debye): 1.8335
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1331.0578
Zero-point vibrational energy (Hartree): 0.179338
Internal energy at 0 K (Hartree): -424.206859
Internal energy at 298.15 K (Hartree): -424.1972
Enthalpy at 298.15 K (Hartree): -424.196256
Free energy at 298.15 K (Hartree): -424.241097
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -1974.7840006891
Atomization energy at 298.15 K (kcal/mol): -1987.3868914451
Atomization enthalpy at 298.15 K (kcal/mol): -1999.241791473
Atomization free energy at 298.15 K (kcal/mol): -1833.3867702101