Molecule SMILES: CCC1C(O)COC1C
Rotational constants A, B, C (GHz): 2.14334, 1.42878, 1.06306
Dipole moment mu (Debye): 1.2701
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1261.8235
Zero-point vibrational energy (Hartree): 0.205723
Internal energy at 0 K (Hartree): -425.437826
Internal energy at 298.15 K (Hartree): -425.428004
Enthalpy at 298.15 K (Hartree): -425.42706
Free energy at 298.15 K (Hartree): -425.47282
Heat capacity at 298.15 K (cal/mol K): 37.061
Atomization energy at 0 K (kcal/mol): -2119.375251978
Atomization energy at 298.15 K (kcal/mol): -2133.652964255
Atomization enthalpy at 298.15 K (kcal/mol): -2146.693856293
Atomization free energy at 298.15 K (kcal/mol): -1965.081456531