Molecule SMILES: CC12COC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.21289, 1.97635, 1.58831
Dipole moment mu (Debye): 1.8069
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 952.6489
Zero-point vibrational energy (Hartree): 0.160359
Internal energy at 0 K (Hartree): -423.022562
Internal energy at 298.15 K (Hartree): -423.014897
Enthalpy at 298.15 K (Hartree): -423.013953
Free energy at 298.15 K (Hartree): -423.053983
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1859.4785944301
Atomization energy at 298.15 K (kcal/mol): -1871.5556326441
Atomization enthalpy at 298.15 K (kcal/mol): -1882.224540662
Atomization free energy at 298.15 K (kcal/mol): -1729.68463287