Molecule SMILES: CC(=O)C1CC11CCC1
Rotational constants A, B, C (GHz): 3.25677, 1.04857, 0.99629
Dipole moment mu (Debye): 2.5512
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1326.9596
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -387.094686
Internal energy at 298.15 K (Hartree): -387.085365
Enthalpy at 298.15 K (Hartree): -387.084421
Free energy at 298.15 K (Hartree): -387.129332
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -2041.0702863951
Atomization energy at 298.15 K (kcal/mol): -2053.8859027021
Atomization enthalpy at 298.15 K (kcal/mol): -2065.74080273
Atomization free energy at 298.15 K (kcal/mol): -1900.18510326