Molecule SMILES: CC(=O)C1(C)OCC1O
Rotational constants A, B, C (GHz): 2.07456, 1.57177, 1.35557
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1084.5003
Zero-point vibrational energy (Hartree): 0.155707
Internal energy at 0 K (Hartree): -460.166763
Internal energy at 298.15 K (Hartree): -460.156889
Enthalpy at 298.15 K (Hartree): -460.155945
Free energy at 298.15 K (Hartree): -460.202018
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -1813.2901669761
Atomization energy at 298.15 K (kcal/mol): -1823.9804103
Atomization enthalpy at 298.15 K (kcal/mol): -1834.649318318
Atomization free energy at 298.15 K (kcal/mol): -1685.64605125