Molecule SMILES: CCC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.82456, 1.33117, 1.19531
Dipole moment mu (Debye): 1.8913
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1098.7107
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -422.979424
Internal energy at 298.15 K (Hartree): -422.971893
Enthalpy at 298.15 K (Hartree): -422.970949
Free energy at 298.15 K (Hartree): -423.011499
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1832.4091111881
Atomization energy at 298.15 K (kcal/mol): -1844.5702356081
Atomization enthalpy at 298.15 K (kcal/mol): -1855.239143626
Atomization free energy at 298.15 K (kcal/mol): -1703.025540514