Molecule SMILES: CC1OC11C2OC2C1C
Rotational constants A, B, C (GHz): 2.6044, 1.422, 1.20425
Dipole moment mu (Debye): 0.391
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1128.0138
Zero-point vibrational energy (Hartree): 0.156863
Internal energy at 0 K (Hartree): -422.969651
Internal energy at 298.15 K (Hartree): -422.960902
Enthalpy at 298.15 K (Hartree): -422.959958
Free energy at 298.15 K (Hartree): -423.0029
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1826.2764657311
Atomization energy at 298.15 K (kcal/mol): -1837.6732841891
Atomization enthalpy at 298.15 K (kcal/mol): -1848.342192207
Atomization free energy at 298.15 K (kcal/mol): -1697.629590623