Molecule SMILES: CC1(CO)C=CC2OC12
Rotational constants A, B, C (GHz): 3.068, 1.32773, 1.19717
Dipole moment mu (Debye): 2.7635
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1102.9248
Zero-point vibrational energy (Hartree): 0.158474
Internal energy at 0 K (Hartree): -423.005003
Internal energy at 298.15 K (Hartree): -422.996379
Enthalpy at 298.15 K (Hartree): -422.995435
Free energy at 298.15 K (Hartree): -423.037897
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1848.4601638991
Atomization energy at 298.15 K (kcal/mol): -1859.935420982
Atomization enthalpy at 298.15 K (kcal/mol): -1870.604329
Atomization free energy at 298.15 K (kcal/mol): -1719.590523096