Molecule SMILES: CC1OCC(CO)C1=O
Rotational constants A, B, C (GHz): 2.76251, 1.27454, 0.98694
Dipole moment mu (Debye): 2.1187
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1225.883
Zero-point vibrational energy (Hartree): 0.158774
Internal energy at 0 K (Hartree): -460.184456
Internal energy at 298.15 K (Hartree): -460.175468
Enthalpy at 298.15 K (Hartree): -460.174524
Free energy at 298.15 K (Hartree): -460.218507
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1824.3926837131
Atomization energy at 298.15 K (kcal/mol): -1835.6389000111
Atomization enthalpy at 298.15 K (kcal/mol): -1846.307808029
Atomization free energy at 298.15 K (kcal/mol): -1695.993047151