Molecule SMILES: C1C=CCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.30075, 1.64663, 1.0917
Dipole moment mu (Debye): 3.6751
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1096.2145
Zero-point vibrational energy (Hartree): 0.136295
Internal energy at 0 K (Hartree): -421.871066
Internal energy at 298.15 K (Hartree): -421.863148
Enthalpy at 298.15 K (Hartree): -421.862204
Free energy at 298.15 K (Hartree): -421.903822
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1764.7561108801
Atomization energy at 298.15 K (kcal/mol): -1774.8972838291
Atomization enthalpy at 298.15 K (kcal/mol): -1784.380199837
Atomization free energy at 298.15 K (kcal/mol): -1649.1708356071