Molecule SMILES: CC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.80994, 2.94052, 1.7118
Dipole moment mu (Debye): 3.1894
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 728.6143
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -308.569129
Internal energy at 298.15 K (Hartree): -308.562215
Enthalpy at 298.15 K (Hartree): -308.56127
Free energy at 298.15 K (Hartree): -308.600271
Heat capacity at 298.15 K (cal/mol K): 24.789
Atomization energy at 0 K (kcal/mol): -1519.659880606
Atomization energy at 298.15 K (kcal/mol): -1528.653339594
Atomization enthalpy at 298.15 K (kcal/mol): -1536.950891101
Atomization free energy at 298.15 K (kcal/mol): -1421.5720662891