Molecule SMILES: OC1(CCC11CC1)C=O
Rotational constants A, B, C (GHz): 2.37911, 1.46175, 1.28234
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1092.7638
Zero-point vibrational energy (Hartree): 0.15779
Internal energy at 0 K (Hartree): -423.013606
Internal energy at 298.15 K (Hartree): -423.004941
Enthalpy at 298.15 K (Hartree): -423.003997
Free energy at 298.15 K (Hartree): -423.046862
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1853.8586238261
Atomization energy at 298.15 K (kcal/mol): -1865.3081530401
Atomization enthalpy at 298.15 K (kcal/mol): -1875.977061058
Atomization free energy at 298.15 K (kcal/mol): -1725.216141281