Molecule SMILES: CCC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.32077, 1.70616, 1.24132
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1016.8851
Zero-point vibrational energy (Hartree): 0.154126
Internal energy at 0 K (Hartree): -347.856779
Internal energy at 298.15 K (Hartree): -347.848693
Enthalpy at 298.15 K (Hartree): -347.847749
Free energy at 298.15 K (Hartree): -347.889692
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1795.9721735941
Atomization energy at 298.15 K (kcal/mol): -1806.8964777751
Atomization enthalpy at 298.15 K (kcal/mol): -1816.973017297
Atomization free energy at 298.15 K (kcal/mol): -1676.4975975391