Molecule SMILES: CCC12COC1(C)C2O
Rotational constants A, B, C (GHz): 2.20851, 1.4406, 1.13137
Dipole moment mu (Debye): 0.943
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1206.7925
Zero-point vibrational energy (Hartree): 0.18025
Internal energy at 0 K (Hartree): -424.187186
Internal energy at 298.15 K (Hartree): -424.177364
Enthalpy at 298.15 K (Hartree): -424.176419
Free energy at 298.15 K (Hartree): -424.221658
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1962.4390161321
Atomization energy at 298.15 K (kcal/mol): -1974.939622921
Atomization enthalpy at 298.15 K (kcal/mol): -1986.7938954401
Atomization free energy at 298.15 K (kcal/mol): -1821.188622759