Molecule SMILES: CC1=CCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.83952, 1.36778, 0.98155
Dipole moment mu (Debye): 3.6029
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1182.6274
Zero-point vibrational energy (Hartree): 0.135046
Internal energy at 0 K (Hartree): -421.891144
Internal energy at 298.15 K (Hartree): -421.882695
Enthalpy at 298.15 K (Hartree): -421.881751
Free energy at 298.15 K (Hartree): -421.924568
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1777.3552365821
Atomization energy at 298.15 K (kcal/mol): -1787.1632022521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.6461182601
Atomization free energy at 298.15 K (kcal/mol): -1662.1891373211