Molecule SMILES: CC1=CC2(O)CC2C1
Rotational constants A, B, C (GHz): 4.08304, 1.62392, 1.36261
Dipole moment mu (Debye): 1.3185
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 960.3969
Zero-point vibrational energy (Hartree): 0.153469
Internal energy at 0 K (Hartree): -347.805201
Internal energy at 298.15 K (Hartree): -347.797484
Enthalpy at 298.15 K (Hartree): -347.79654
Free energy at 298.15 K (Hartree): -347.83663
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1763.606514392
Atomization energy at 298.15 K (kcal/mol): -1774.762369394
Atomization enthalpy at 298.15 K (kcal/mol): -1784.838908916
Atomization free energy at 298.15 K (kcal/mol): -1643.2007149811