Molecule SMILES: CC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.71212, 1.99426, 1.82589
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 826.2728
Zero-point vibrational energy (Hartree): 0.156146
Internal energy at 0 K (Hartree): -347.813501
Internal energy at 298.15 K (Hartree): -347.806803
Enthalpy at 298.15 K (Hartree): -347.805858
Free energy at 298.15 K (Hartree): -347.84405
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1768.814839092
Atomization energy at 298.15 K (kcal/mol): -1780.6101257651
Atomization enthalpy at 298.15 K (kcal/mol): -1790.686037778
Atomization free energy at 298.15 K (kcal/mol): -1647.856831761