Molecule SMILES: CC(=O)C(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.39407, 1.38767, 1.09426
Dipole moment mu (Debye): 3.6055
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1180.8931
Zero-point vibrational energy (Hartree): 0.155506
Internal energy at 0 K (Hartree): -460.160084
Internal energy at 298.15 K (Hartree): -460.150126
Enthalpy at 298.15 K (Hartree): -460.149182
Free energy at 298.15 K (Hartree): -460.195629
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -1809.0990343651
Atomization energy at 298.15 K (kcal/mol): -1819.736566933
Atomization enthalpy at 298.15 K (kcal/mol): -1830.405474951
Atomization free energy at 298.15 K (kcal/mol): -1681.636896249