Molecule SMILES: CC(O)C1OC2CC12O
Rotational constants A, B, C (GHz): 2.61502, 1.3407, 1.04945
Dipole moment mu (Debye): 0.988
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1190.4078
Zero-point vibrational energy (Hartree): 0.156626
Internal energy at 0 K (Hartree): -460.109195
Internal energy at 298.15 K (Hartree): -460.09989
Enthalpy at 298.15 K (Hartree): -460.098946
Free energy at 298.15 K (Hartree): -460.14311
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1777.1657288641
Atomization energy at 298.15 K (kcal/mol): -1788.2130248091
Atomization enthalpy at 298.15 K (kcal/mol): -1798.8819328271
Atomization free energy at 298.15 K (kcal/mol): -1648.680751078