Molecule SMILES: CC12COC3C(O1)C3O2
Rotational constants A, B, C (GHz): 2.93959, 1.96518, 1.66084
Dipole moment mu (Debye): 0.4504
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 870.7483
Zero-point vibrational energy (Hartree): 0.136763
Internal energy at 0 K (Hartree): -458.940513
Internal energy at 298.15 K (Hartree): -458.933564
Enthalpy at 298.15 K (Hartree): -458.93262
Free energy at 298.15 K (Hartree): -458.97157
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1671.6588756401
Atomization energy at 298.15 K (kcal/mol): -1682.407477301
Atomization enthalpy at 298.15 K (kcal/mol): -1691.890393309
Atomization free energy at 298.15 K (kcal/mol): -1554.751438904