Molecule SMILES: CCC1C(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.37176, 1.35778, 0.95416
Dipole moment mu (Debye): 1.8501
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1258.5162
Zero-point vibrational energy (Hartree): 0.156823
Internal energy at 0 K (Hartree): -423.014781
Internal energy at 298.15 K (Hartree): -423.005724
Enthalpy at 298.15 K (Hartree): -423.00478
Free energy at 298.15 K (Hartree): -423.048993
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1854.5959469011
Atomization energy at 298.15 K (kcal/mol): -1865.799492587
Atomization enthalpy at 298.15 K (kcal/mol): -1876.468400605
Atomization free energy at 298.15 K (kcal/mol): -1726.55336296