Molecule SMILES: C1COCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.49964, 1.52953, 1.06455
Dipole moment mu (Debye): 3.3216
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1142.5188
Zero-point vibrational energy (Hartree): 0.160093
Internal energy at 0 K (Hartree): -423.034584
Internal energy at 298.15 K (Hartree): -423.026361
Enthalpy at 298.15 K (Hartree): -423.025417
Free energy at 298.15 K (Hartree): -423.06763
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1867.0225076281
Atomization energy at 298.15 K (kcal/mol): -1878.74939582
Atomization enthalpy at 298.15 K (kcal/mol): -1889.418303838
Atomization free energy at 298.15 K (kcal/mol): -1738.248248193