Molecule SMILES: OC1COC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.79358, 1.38062, 1.19609
Dipole moment mu (Debye): 1.1426
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1108.898
Zero-point vibrational energy (Hartree): 0.158957
Internal energy at 0 K (Hartree): -460.123523
Internal energy at 298.15 K (Hartree): -460.115051
Enthalpy at 298.15 K (Hartree): -460.114107
Free energy at 298.15 K (Hartree): -460.156654
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1786.1566778161
Atomization energy at 298.15 K (kcal/mol): -1797.726688758
Atomization enthalpy at 298.15 K (kcal/mol): -1808.395596776
Atomization free energy at 298.15 K (kcal/mol): -1657.179732974