Molecule SMILES: COC1C=C(C)CC1=O
Rotational constants A, B, C (GHz): 3.09268, 1.15959, 0.88703
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1338.4562
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -423.04957
Internal energy at 298.15 K (Hartree): -423.040142
Enthalpy at 298.15 K (Hartree): -423.039198
Free energy at 298.15 K (Hartree): -423.084511
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1876.4263575021
Atomization energy at 298.15 K (kcal/mol): -1887.397097349
Atomization enthalpy at 298.15 K (kcal/mol): -1898.066005367
Atomization free energy at 298.15 K (kcal/mol): -1748.8412276221