Molecule SMILES: CC1=CC2(C)CC1CO2
Rotational constants A, B, C (GHz): 2.87628, 1.51486, 1.29206
Dipole moment mu (Debye): 1.6229
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1097.4118
Zero-point vibrational energy (Hartree): 0.183181
Internal energy at 0 K (Hartree): -387.107102
Internal energy at 298.15 K (Hartree): -387.098866
Enthalpy at 298.15 K (Hartree): -387.097921
Free energy at 298.15 K (Hartree): -387.139226
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2048.8614381391
Atomization energy at 298.15 K (kcal/mol): -2062.3579017111
Atomization enthalpy at 298.15 K (kcal/mol): -2074.21217423
Atomization free energy at 298.15 K (kcal/mol): -1906.3936773061