Molecule SMILES: OC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.777, 1.89285, 1.84274
Dipole moment mu (Debye): 3.9755
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 766.283
Zero-point vibrational energy (Hartree): 0.107761
Internal energy at 0 K (Hartree): -419.696963
Internal energy at 298.15 K (Hartree): -419.690317
Enthalpy at 298.15 K (Hartree): -419.689373
Free energy at 298.15 K (Hartree): -419.727848
Heat capacity at 298.15 K (cal/mol K): 25.137
Atomization energy at 0 K (kcal/mol): -1423.019729552
Atomization energy at 298.15 K (kcal/mol): -1431.2921806991
Atomization enthalpy at 298.15 K (kcal/mol): -1438.996736201
Atomization free energy at 298.15 K (kcal/mol): -1328.5024414451