Molecule SMILES: CC1=CCCC(=O)CC1
Rotational constants A, B, C (GHz): 2.87395, 1.23549, 0.94125
Dipole moment mu (Debye): 2.8803
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1290.7693
Zero-point vibrational energy (Hartree): 0.183231
Internal energy at 0 K (Hartree): -387.131354
Internal energy at 298.15 K (Hartree): -387.122405
Enthalpy at 298.15 K (Hartree): -387.12146
Free energy at 298.15 K (Hartree): -387.165279
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -2064.0797864071
Atomization energy at 298.15 K (kcal/mol): -2077.1288360621
Atomization enthalpy at 298.15 K (kcal/mol): -2088.983108581
Atomization free energy at 298.15 K (kcal/mol): -1922.7421692831