Molecule SMILES: CC1OC(C)(CO)C1C
Rotational constants A, B, C (GHz): 2.11533, 1.30376, 1.18933
Dipole moment mu (Debye): 2.662
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1248.7644
Zero-point vibrational energy (Hartree): 0.203707
Internal energy at 0 K (Hartree): -425.42216
Internal energy at 298.15 K (Hartree): -425.411799
Enthalpy at 298.15 K (Hartree): -425.410855
Free energy at 298.15 K (Hartree): -425.457025
Heat capacity at 298.15 K (cal/mol K): 39.045
Atomization energy at 0 K (kcal/mol): -2109.5446959841
Atomization energy at 298.15 K (kcal/mol): -2123.48418091
Atomization enthalpy at 298.15 K (kcal/mol): -2136.5250729481
Atomization free energy at 298.15 K (kcal/mol): -1955.169951876