Molecule SMILES: CC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 6.10175, 0.95544, 0.87094
Dipole moment mu (Debye): 1.6293
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1298.935
Zero-point vibrational energy (Hartree): 0.128038
Internal energy at 0 K (Hartree): -420.887611
Internal energy at 298.15 K (Hartree): -420.878857
Enthalpy at 298.15 K (Hartree): -420.877912
Free energy at 298.15 K (Hartree): -420.923012
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1542.3104454701
Atomization energy at 298.15 K (kcal/mol): -1551.037213133
Atomization enthalpy at 298.15 K (kcal/mol): -1559.927133136
Atomization free energy at 298.15 K (kcal/mol): -1437.256026235