Molecule SMILES: CC(=O)OC12CC1OC2
Rotational constants A, B, C (GHz): 4.04911, 1.05927, 0.9942
Dipole moment mu (Debye): 2.5565
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1232.0439
Zero-point vibrational energy (Hartree): 0.13355
Internal energy at 0 K (Hartree): -458.944863
Internal energy at 298.15 K (Hartree): -458.93613
Enthalpy at 298.15 K (Hartree): -458.935186
Free energy at 298.15 K (Hartree): -458.97966
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1674.3885397901
Atomization energy at 298.15 K (kcal/mol): -1684.017665395
Atomization enthalpy at 298.15 K (kcal/mol): -1693.500581403
Atomization free energy at 298.15 K (kcal/mol): -1559.827986714