Molecule SMILES: CC(C)C1(COC1)CO
Rotational constants A, B, C (GHz): 2.02291, 1.31498, 1.12856
Dipole moment mu (Debye): 3.2933
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1267.5417
Zero-point vibrational energy (Hartree): 0.204088
Internal energy at 0 K (Hartree): -425.400779
Internal energy at 298.15 K (Hartree): -425.390376
Enthalpy at 298.15 K (Hartree): -425.389432
Free energy at 298.15 K (Hartree): -425.435929
Heat capacity at 298.15 K (cal/mol K): 38.403
Atomization energy at 0 K (kcal/mol): -2096.1279260551
Atomization energy at 298.15 K (kcal/mol): -2110.0410556031
Atomization enthalpy at 298.15 K (kcal/mol): -2123.0819476411
Atomization free energy at 298.15 K (kcal/mol): -1941.932022012