Molecule SMILES: CC(O)C1C=CCC1=O
Rotational constants A, B, C (GHz): 2.67046, 1.3793, 1.13446
Dipole moment mu (Debye): 2.1601
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1151.4451
Zero-point vibrational energy (Hartree): 0.158222
Internal energy at 0 K (Hartree): -423.057633
Internal energy at 298.15 K (Hartree): -423.048719
Enthalpy at 298.15 K (Hartree): -423.047775
Free energy at 298.15 K (Hartree): -423.091708
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1881.4859625691
Atomization energy at 298.15 K (kcal/mol): -1892.779242042
Atomization enthalpy at 298.15 K (kcal/mol): -1903.44815006
Atomization free energy at 298.15 K (kcal/mol): -1753.357409895