Molecule SMILES: CC1OC(CC=C1)C=O
Rotational constants A, B, C (GHz): 2.94935, 1.22193, 0.94105
Dipole moment mu (Debye): 2.8466
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1258.0817
Zero-point vibrational energy (Hartree): 0.158132
Internal energy at 0 K (Hartree): -423.043569
Internal energy at 298.15 K (Hartree): -423.034761
Enthalpy at 298.15 K (Hartree): -423.033817
Free energy at 298.15 K (Hartree): -423.077461
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1872.6606759931
Atomization energy at 298.15 K (kcal/mol): -1884.02047142
Atomization enthalpy at 298.15 K (kcal/mol): -1894.689379438
Atomization free energy at 298.15 K (kcal/mol): -1744.4172891721