Molecule SMILES: C1CC23CC(O2)C=CC13
Rotational constants A, B, C (GHz): 2.93736, 1.96529, 1.49187
Dipole moment mu (Debye): 1.5223
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 930.7536
Zero-point vibrational energy (Hartree): 0.161922
Internal energy at 0 K (Hartree): -385.855181
Internal energy at 298.15 K (Hartree): -385.84858
Enthalpy at 298.15 K (Hartree): -385.847636
Free energy at 298.15 K (Hartree): -385.885624
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1891.1213632641
Atomization energy at 298.15 K (kcal/mol): -1903.8666985631
Atomization enthalpy at 298.15 K (kcal/mol): -1914.535606581
Atomization free energy at 298.15 K (kcal/mol): -1760.9697215741