Molecule SMILES: CCC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.29352, 0.88072, 0.83254
Dipole moment mu (Debye): 1.7282
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1472.2346
Zero-point vibrational energy (Hartree): 0.156978
Internal energy at 0 K (Hartree): -423.041627
Internal energy at 298.15 K (Hartree): -423.031955
Enthalpy at 298.15 K (Hartree): -423.031011
Free energy at 298.15 K (Hartree): -423.07703
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1871.4420535151
Atomization energy at 298.15 K (kcal/mol): -1882.2596811661
Atomization enthalpy at 298.15 K (kcal/mol): -1892.928589184
Atomization free energy at 298.15 K (kcal/mol): -1744.1468327931