Molecule SMILES: CC1C=CC23CC(O2)C13
Rotational constants A, B, C (GHz): 2.9951, 1.77916, 1.43278
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 970.9054
Zero-point vibrational energy (Hartree): 0.160242
Internal energy at 0 K (Hartree): -385.807655
Internal energy at 298.15 K (Hartree): -385.800471
Enthalpy at 298.15 K (Hartree): -385.799527
Free energy at 298.15 K (Hartree): -385.838747
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1861.2983705301
Atomization energy at 298.15 K (kcal/mol): -1873.6778680821
Atomization enthalpy at 298.15 K (kcal/mol): -1884.3467761
Atomization free energy at 298.15 K (kcal/mol): -1731.5539821811