Molecule SMILES: O=C1C=CC23CCC12O3
Rotational constants A, B, C (GHz): 2.97597, 1.81745, 1.41189
Dipole moment mu (Debye): 3.4281
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 915.9243
Zero-point vibrational energy (Hartree): 0.11314
Internal energy at 0 K (Hartree): -420.590516
Internal energy at 298.15 K (Hartree): -420.583739
Enthalpy at 298.15 K (Hartree): -420.582795
Free energy at 298.15 K (Hartree): -420.62156
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1589.051080844
Atomization energy at 298.15 K (kcal/mol): -1598.1311360741
Atomization enthalpy at 298.15 K (kcal/mol): -1606.428060072
Atomization free energy at 298.15 K (kcal/mol): -1485.762471935