Molecule SMILES: CC1=C(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.91362, 2.20702, 1.56013
Dipole moment mu (Debye): 1.9431
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 890.8957
Zero-point vibrational energy (Hartree): 0.153586
Internal energy at 0 K (Hartree): -347.769773
Internal energy at 298.15 K (Hartree): -347.762186
Enthalpy at 298.15 K (Hartree): -347.761242
Free energy at 298.15 K (Hartree): -347.801334
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1741.37512554
Atomization energy at 298.15 K (kcal/mol): -1752.6125567121
Atomization enthalpy at 298.15 K (kcal/mol): -1762.689096234
Atomization free energy at 298.15 K (kcal/mol): -1621.0521573171