Molecule SMILES: CC1=C(C)C2CC1CO2
Rotational constants A, B, C (GHz): 2.32829, 1.74635, 1.32789
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1079.6989
Zero-point vibrational energy (Hartree): 0.183783
Internal energy at 0 K (Hartree): -387.105603
Internal energy at 298.15 K (Hartree): -387.097276
Enthalpy at 298.15 K (Hartree): -387.096332
Free energy at 298.15 K (Hartree): -387.138086
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -2047.920802148
Atomization energy at 298.15 K (kcal/mol): -2061.3601624011
Atomization enthalpy at 298.15 K (kcal/mol): -2073.215062429
Atomization free energy at 298.15 K (kcal/mol): -1905.6783170461