Molecule SMILES: CC(C)(CC1COC1)O
Rotational constants A, B, C (GHz): 3.31779, 0.87912, 0.82987
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1508.2236
Zero-point vibrational energy (Hartree): 0.203418
Internal energy at 0 K (Hartree): -425.409444
Internal energy at 298.15 K (Hartree): -425.399046
Enthalpy at 298.15 K (Hartree): -425.398101
Free energy at 298.15 K (Hartree): -425.445073
Heat capacity at 298.15 K (cal/mol K): 38.507
Atomization energy at 0 K (kcal/mol): -2101.5652915401
Atomization energy at 298.15 K (kcal/mol): -2115.481558633
Atomization enthalpy at 298.15 K (kcal/mol): -2128.521823162
Atomization free energy at 298.15 K (kcal/mol): -1947.669964308