Molecule SMILES: CC1=CCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.27616, 1.72426, 1.02474
Dipole moment mu (Debye): 5.1636
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1141.6436
Zero-point vibrational energy (Hartree): 0.135558
Internal energy at 0 K (Hartree): -421.879306
Internal energy at 298.15 K (Hartree): -421.870841
Enthalpy at 298.15 K (Hartree): -421.869897
Free energy at 298.15 K (Hartree): -421.912723
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1769.9267850401
Atomization energy at 298.15 K (kcal/mol): -1779.7247105661
Atomization enthalpy at 298.15 K (kcal/mol): -1789.207626574
Atomization free energy at 298.15 K (kcal/mol): -1654.7562932161