Molecule SMILES: CC1(O)CC(CO)C1=O
Rotational constants A, B, C (GHz): 2.97724, 1.09936, 0.99087
Dipole moment mu (Debye): 2.7026
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1271.7464
Zero-point vibrational energy (Hartree): 0.156714
Internal energy at 0 K (Hartree): -460.165179
Internal energy at 298.15 K (Hartree): -460.15543
Enthalpy at 298.15 K (Hartree): -460.154486
Free energy at 298.15 K (Hartree): -460.199918
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -1812.2961927201
Atomization energy at 298.15 K (kcal/mol): -1823.0648746691
Atomization enthalpy at 298.15 K (kcal/mol): -1833.733782687
Atomization free energy at 298.15 K (kcal/mol): -1684.3282823501