Molecule SMILES: CC1C2C3(O)CC2(O)C13
Rotational constants A, B, C (GHz): 2.46176, 1.75007, 1.18897
Dipole moment mu (Debye): 1.261
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1068.8923
Zero-point vibrational energy (Hartree): 0.157785
Internal energy at 0 K (Hartree): -422.951764
Internal energy at 298.15 K (Hartree): -422.943341
Enthalpy at 298.15 K (Hartree): -422.942397
Free energy at 298.15 K (Hartree): -422.983954
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1815.0522122481
Atomization energy at 298.15 K (kcal/mol): -1826.65359864
Atomization enthalpy at 298.15 K (kcal/mol): -1837.3225066581
Atomization free energy at 298.15 K (kcal/mol): -1685.740805109