Molecule SMILES: OC12CC1(O)COC2
Rotational constants A, B, C (GHz): 2.92011, 2.35222, 1.70312
Dipole moment mu (Debye): 2.461
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 795.2071
Zero-point vibrational energy (Hartree): 0.130166
Internal energy at 0 K (Hartree): -420.852637
Internal energy at 298.15 K (Hartree): -420.845284
Enthalpy at 298.15 K (Hartree): -420.84434
Free energy at 298.15 K (Hartree): -420.883605
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1520.3639457041
Atomization energy at 298.15 K (kcal/mol): -1529.969853476
Atomization enthalpy at 298.15 K (kcal/mol): -1538.860400988
Atomization free energy at 298.15 K (kcal/mol): -1412.527779072