Molecule SMILES: CC1OCC(CO)C1C
Rotational constants A, B, C (GHz): 2.17441, 1.3045, 1.04026
Dipole moment mu (Debye): 2.5861
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1284.8523
Zero-point vibrational energy (Hartree): 0.20585
Internal energy at 0 K (Hartree): -425.429169
Internal energy at 298.15 K (Hartree): -425.41927
Enthalpy at 298.15 K (Hartree): -425.418326
Free energy at 298.15 K (Hartree): -425.463714
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -2113.9429065651
Atomization energy at 298.15 K (kcal/mol): -2128.172300649
Atomization enthalpy at 298.15 K (kcal/mol): -2141.213192687
Atomization free energy at 298.15 K (kcal/mol): -1959.3673595771