Molecule SMILES: COC1(C)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.40369, 1.08069, 1.04566
Dipole moment mu (Debye): 4.03
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1240.2549
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -423.051977
Internal energy at 298.15 K (Hartree): -423.042851
Enthalpy at 298.15 K (Hartree): -423.041907
Free energy at 298.15 K (Hartree): -423.086257
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1877.9367716651
Atomization energy at 298.15 K (kcal/mol): -1889.09701923
Atomization enthalpy at 298.15 K (kcal/mol): -1899.765927248
Atomization free energy at 298.15 K (kcal/mol): -1749.936858336