Molecule SMILES: CCC12COC3C1OC23
Rotational constants A, B, C (GHz): 2.75212, 1.64171, 1.23568
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1055.0951
Zero-point vibrational energy (Hartree): 0.159515
Internal energy at 0 K (Hartree): -422.960596
Internal energy at 298.15 K (Hartree): -422.952979
Enthalpy at 298.15 K (Hartree): -422.952035
Free energy at 298.15 K (Hartree): -422.992672
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1820.5943717361
Atomization energy at 298.15 K (kcal/mol): -1832.7015303821
Atomization enthalpy at 298.15 K (kcal/mol): -1843.3704384001
Atomization free energy at 298.15 K (kcal/mol): -1691.2114285711