Molecule SMILES: CCC12C3OC1COC23
Rotational constants A, B, C (GHz): 2.7666, 1.51163, 1.35282
Dipole moment mu (Debye): 2.4457
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1048.81
Zero-point vibrational energy (Hartree): 0.15969
Internal energy at 0 K (Hartree): -422.978705
Internal energy at 298.15 K (Hartree): -422.970911
Enthalpy at 298.15 K (Hartree): -422.969967
Free energy at 298.15 K (Hartree): -423.011266
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1831.9579322171
Atomization energy at 298.15 K (kcal/mol): -1843.95402177
Atomization enthalpy at 298.15 K (kcal/mol): -1854.622929788
Atomization free energy at 298.15 K (kcal/mol): -1702.879330917