Molecule SMILES: O=CCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.14244, 1.05377, 0.8296
Dipole moment mu (Debye): 2.7147
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1336.8532
Zero-point vibrational energy (Hartree): 0.134334
Internal energy at 0 K (Hartree): -421.865046
Internal energy at 298.15 K (Hartree): -421.856479
Enthalpy at 298.15 K (Hartree): -421.855535
Free energy at 298.15 K (Hartree): -421.899696
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1760.9785067001
Atomization energy at 298.15 K (kcal/mol): -1770.7124263081
Atomization enthalpy at 298.15 K (kcal/mol): -1780.195342316
Atomization free energy at 298.15 K (kcal/mol): -1646.581733473