Molecule SMILES: CC1(C)OCC(O)C1=O
Rotational constants A, B, C (GHz): 2.48869, 1.47005, 1.19284
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1115.0688
Zero-point vibrational energy (Hartree): 0.156956
Internal energy at 0 K (Hartree): -460.188863
Internal energy at 298.15 K (Hartree): -460.179498
Enthalpy at 298.15 K (Hartree): -460.178554
Free energy at 298.15 K (Hartree): -460.222665
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1827.1581158761
Atomization energy at 298.15 K (kcal/mol): -1838.1677612811
Atomization enthalpy at 298.15 K (kcal/mol): -1848.836669299
Atomization free energy at 298.15 K (kcal/mol): -1698.6022295731