Molecule SMILES: C1COCC=CCC1=O
Rotational constants A, B, C (GHz): 2.4575, 1.54379, 1.07962
Dipole moment mu (Debye): 1.9386
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1127.8561
Zero-point vibrational energy (Hartree): 0.160519
Internal energy at 0 K (Hartree): -423.034552
Internal energy at 298.15 K (Hartree): -423.026384
Enthalpy at 298.15 K (Hartree): -423.02544
Free energy at 298.15 K (Hartree): -423.067394
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1867.0024273401
Atomization energy at 298.15 K (kcal/mol): -1878.763828527
Atomization enthalpy at 298.15 K (kcal/mol): -1889.432736545
Atomization free energy at 298.15 K (kcal/mol): -1738.100156069