Molecule SMILES: OC12CC1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.41361, 1.7039, 1.34696
Dipole moment mu (Debye): 2.4858
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 995.4357
Zero-point vibrational energy (Hartree): 0.132922
Internal energy at 0 K (Hartree): -458.867473
Internal energy at 298.15 K (Hartree): -458.858765
Enthalpy at 298.15 K (Hartree): -458.857821
Free energy at 298.15 K (Hartree): -458.900078
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1625.8256182801
Atomization energy at 298.15 K (kcal/mol): -1635.4704316101
Atomization enthalpy at 298.15 K (kcal/mol): -1644.9533476181
Atomization free energy at 298.15 K (kcal/mol): -1509.8895654761