Molecule SMILES: O=C1CC23CC=CC12O3
Rotational constants A, B, C (GHz): 3.30846, 1.63241, 1.3913
Dipole moment mu (Debye): 3.4288
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 931.8647
Zero-point vibrational energy (Hartree): 0.112706
Internal energy at 0 K (Hartree): -420.593884
Internal energy at 298.15 K (Hartree): -420.587134
Enthalpy at 298.15 K (Hartree): -420.58619
Free energy at 298.15 K (Hartree): -420.624962
Heat capacity at 298.15 K (cal/mol K): 26.918
Atomization energy at 0 K (kcal/mol): -1591.1645311561
Atomization energy at 298.15 K (kcal/mol): -1600.261529129
Atomization enthalpy at 298.15 K (kcal/mol): -1608.558453127
Atomization free energy at 298.15 K (kcal/mol): -1487.8972575531