Molecule SMILES: O=COCC1CCC=C1
Rotational constants A, B, C (GHz): 3.94742, 0.86324, 0.77154
Dipole moment mu (Debye): 4.3082
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1479.9884
Zero-point vibrational energy (Hartree): 0.159519
Internal energy at 0 K (Hartree): -423.060188
Internal energy at 298.15 K (Hartree): -423.051342
Enthalpy at 298.15 K (Hartree): -423.050397
Free energy at 298.15 K (Hartree): -423.095545
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1883.089248064
Atomization energy at 298.15 K (kcal/mol): -1894.425198149
Atomization enthalpy at 298.15 K (kcal/mol): -1905.093478658
Atomization free energy at 298.15 K (kcal/mol): -1755.765161928