Molecule SMILES: CC1OC2(C)C(O)C12C
Rotational constants A, B, C (GHz): 1.94112, 1.5467, 1.41065
Dipole moment mu (Debye): 1.8522
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1133.5601
Zero-point vibrational energy (Hartree): 0.179904
Internal energy at 0 K (Hartree): -424.198302
Internal energy at 298.15 K (Hartree): -424.188486
Enthalpy at 298.15 K (Hartree): -424.187542
Free energy at 298.15 K (Hartree): -424.232044
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -1969.4144061761
Atomization energy at 298.15 K (kcal/mol): -1981.918778019
Atomization enthalpy at 298.15 K (kcal/mol): -1993.773678047
Atomization free energy at 298.15 K (kcal/mol): -1827.7059312331