Molecule SMILES: CC(=O)C1(O)CC2OC12
Rotational constants A, B, C (GHz): 2.63654, 1.57451, 1.22081
Dipole moment mu (Debye): 1.8133
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1039.3124
Zero-point vibrational energy (Hartree): 0.13335
Internal energy at 0 K (Hartree): -458.939729
Internal energy at 298.15 K (Hartree): -458.931288
Enthalpy at 298.15 K (Hartree): -458.930344
Free energy at 298.15 K (Hartree): -458.972824
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1671.1669085841
Atomization energy at 298.15 K (kcal/mol): -1680.979266817
Atomization enthalpy at 298.15 K (kcal/mol): -1690.462182825
Atomization free energy at 298.15 K (kcal/mol): -1555.53833519