Molecule SMILES: OC1COC11C2CC1O2
Rotational constants A, B, C (GHz): 3.00083, 1.62692, 1.24224
Dipole moment mu (Debye): 4.2122
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1005.1924
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -458.8567
Internal energy at 298.15 K (Hartree): -458.849053
Enthalpy at 298.15 K (Hartree): -458.848109
Free energy at 298.15 K (Hartree): -458.888955
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1619.0654638231
Atomization energy at 298.15 K (kcal/mol): -1629.376064202
Atomization enthalpy at 298.15 K (kcal/mol): -1638.85898021
Atomization free energy at 298.15 K (kcal/mol): -1502.9097828691