Molecule SMILES: CC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.7492, 1.9782, 1.8357
Dipole moment mu (Debye): 1.798
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 822.1763
Zero-point vibrational energy (Hartree): 0.156129
Internal energy at 0 K (Hartree): -347.809939
Internal energy at 298.15 K (Hartree): -347.803312
Enthalpy at 298.15 K (Hartree): -347.802368
Free energy at 298.15 K (Hartree): -347.840377
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1766.579652034
Atomization energy at 298.15 K (kcal/mol): -1778.4194918461
Atomization enthalpy at 298.15 K (kcal/mol): -1788.496031368
Atomization free energy at 298.15 K (kcal/mol): -1645.551991204