Molecule SMILES: CC1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.37114, 1.95216, 1.28826
Dipole moment mu (Debye): 4.8208
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 927.7412
Zero-point vibrational energy (Hartree): 0.131224
Internal energy at 0 K (Hartree): -383.794596
Internal energy at 298.15 K (Hartree): -383.787364
Enthalpy at 298.15 K (Hartree): -383.78642
Free energy at 298.15 K (Hartree): -383.826022
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1620.6185485981
Atomization energy at 298.15 K (kcal/mol): -1630.3010124681
Atomization enthalpy at 298.15 K (kcal/mol): -1639.19155998
Atomization free energy at 298.15 K (kcal/mol): -1513.3258047601