Molecule SMILES: CC1=CCCC1C=O
Rotational constants A, B, C (GHz): 2.85421, 1.88149, 1.27796
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 983.1857
Zero-point vibrational energy (Hartree): 0.153257
Internal energy at 0 K (Hartree): -347.836434
Internal energy at 298.15 K (Hartree): -347.828181
Enthalpy at 298.15 K (Hartree): -347.827237
Free energy at 298.15 K (Hartree): -347.869772
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1783.205502989
Atomization energy at 298.15 K (kcal/mol): -1794.025013167
Atomization enthalpy at 298.15 K (kcal/mol): -1804.101552689
Atomization free energy at 298.15 K (kcal/mol): -1663.9976182591