Molecule SMILES: CC(C)CC1(COC1)O
Rotational constants A, B, C (GHz): 2.88593, 0.9566, 0.93637
Dipole moment mu (Debye): 0.8233
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1431.7794
Zero-point vibrational energy (Hartree): 0.203569
Internal energy at 0 K (Hartree): -425.409394
Internal energy at 298.15 K (Hartree): -425.399085
Enthalpy at 298.15 K (Hartree): -425.398141
Free energy at 298.15 K (Hartree): -425.444878
Heat capacity at 298.15 K (cal/mol K): 38.372
Atomization energy at 0 K (kcal/mol): -2101.5339160901
Atomization energy at 298.15 K (kcal/mol): -2115.5060314841
Atomization enthalpy at 298.15 K (kcal/mol): -2128.5469235221
Atomization free energy at 298.15 K (kcal/mol): -1947.5476000531