Molecule SMILES: CC1CC(=O)C11CCC1
Rotational constants A, B, C (GHz): 2.12016, 1.67114, 1.13643
Dipole moment mu (Debye): 2.7552
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1165.1351
Zero-point vibrational energy (Hartree): 0.181804
Internal energy at 0 K (Hartree): -387.095935
Internal energy at 298.15 K (Hartree): -387.086944
Enthalpy at 298.15 K (Hartree): -387.086
Free energy at 298.15 K (Hartree): -387.129953
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -2041.854045136
Atomization energy at 298.15 K (kcal/mol): -2054.8767394131
Atomization enthalpy at 298.15 K (kcal/mol): -2066.731639441
Atomization free energy at 298.15 K (kcal/mol): -1900.574786349