Molecule SMILES: CC(O)C1(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.46474, 1.22446, 1.13937
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1225.4959
Zero-point vibrational energy (Hartree): 0.178782
Internal energy at 0 K (Hartree): -461.348535
Internal energy at 298.15 K (Hartree): -461.338065
Enthalpy at 298.15 K (Hartree): -461.337121
Free energy at 298.15 K (Hartree): -461.383176
Heat capacity at 298.15 K (cal/mol K): 39.934
Atomization energy at 0 K (kcal/mol): -1927.0111130101
Atomization energy at 298.15 K (kcal/mol): -1939.104466458
Atomization enthalpy at 298.15 K (kcal/mol): -1950.959366486
Atomization free energy at 298.15 K (kcal/mol): -1785.610744986