Molecule SMILES: CCC12C(O)C1OC2C
Rotational constants A, B, C (GHz): 2.12945, 1.40672, 1.24785
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1177.7422
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.187129
Internal energy at 298.15 K (Hartree): -424.177652
Enthalpy at 298.15 K (Hartree): -424.176708
Free energy at 298.15 K (Hartree): -424.221205
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1962.4032481191
Atomization energy at 298.15 K (kcal/mol): -1975.1203455131
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9752455411
Atomization free energy at 298.15 K (kcal/mol): -1820.904361182