Molecule SMILES: C1OC1C12COC1CO2
Rotational constants A, B, C (GHz): 3.26887, 1.3841, 1.18155
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1063.224
Zero-point vibrational energy (Hartree): 0.13557
Internal energy at 0 K (Hartree): -458.884756
Internal energy at 298.15 K (Hartree): -458.877139
Enthalpy at 298.15 K (Hartree): -458.876195
Free energy at 298.15 K (Hartree): -458.917403
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1636.6708563271
Atomization energy at 298.15 K (kcal/mol): -1647.000281976
Atomization enthalpy at 298.15 K (kcal/mol): -1656.483197984
Atomization free energy at 298.15 K (kcal/mol): -1520.761158901