Molecule SMILES: CC1C=C(C)COC1=O
Rotational constants A, B, C (GHz): 2.78286, 1.33433, 0.94979
Dipole moment mu (Debye): 4.3609
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1254.5399
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -423.079824
Internal energy at 298.15 K (Hartree): -423.070609
Enthalpy at 298.15 K (Hartree): -423.069665
Free energy at 298.15 K (Hartree): -423.115468
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1895.411014788
Atomization energy at 298.15 K (kcal/mol): -1906.5154140521
Atomization enthalpy at 298.15 K (kcal/mol): -1917.18432207
Atomization free energy at 298.15 K (kcal/mol): -1768.2670237351