Molecule SMILES: CCCC1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.57021, 0.87635, 0.74474
Dipole moment mu (Debye): 4.3542
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1603.0989
Zero-point vibrational energy (Hartree): 0.17934
Internal energy at 0 K (Hartree): -424.227093
Internal energy at 298.15 K (Hartree): -424.216712
Enthalpy at 298.15 K (Hartree): -424.215768
Free energy at 298.15 K (Hartree): -424.262918
Heat capacity at 298.15 K (cal/mol K): 37.583
Atomization energy at 0 K (kcal/mol): -1987.4810177951
Atomization energy at 298.15 K (kcal/mol): -1999.630847053
Atomization enthalpy at 298.15 K (kcal/mol): -2011.4857470811
Atomization free energy at 298.15 K (kcal/mol): -1847.079644099