Molecule SMILES: CC1C2CC(C)=CC1O2
Rotational constants A, B, C (GHz): 2.53706, 1.48856, 1.35223
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1102.318
Zero-point vibrational energy (Hartree): 0.183314
Internal energy at 0 K (Hartree): -387.088594
Internal energy at 298.15 K (Hartree): -387.080308
Enthalpy at 298.15 K (Hartree): -387.079364
Free energy at 298.15 K (Hartree): -387.120917
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -2037.2475015671
Atomization energy at 298.15 K (kcal/mol): -2050.7125896891
Atomization enthalpy at 298.15 K (kcal/mol): -2062.567489717
Atomization free energy at 298.15 K (kcal/mol): -1894.9046150251