Molecule SMILES: COCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.99685, 0.78821, 0.72551
Dipole moment mu (Debye): 3.7051
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1563.9716
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -423.051804
Internal energy at 298.15 K (Hartree): -423.042773
Enthalpy at 298.15 K (Hartree): -423.041828
Free energy at 298.15 K (Hartree): -423.086639
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1877.8282126081
Atomization energy at 298.15 K (kcal/mol): -1889.0480735281
Atomization enthalpy at 298.15 K (kcal/mol): -1899.716354037
Atomization free energy at 298.15 K (kcal/mol): -1750.1765667741