Molecule SMILES: CC1C(C=O)C11CCC1
Rotational constants A, B, C (GHz): 2.39742, 1.18204, 0.98657
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1311.2515
Zero-point vibrational energy (Hartree): 0.181392
Internal energy at 0 K (Hartree): -387.081354
Internal energy at 298.15 K (Hartree): -387.07203
Enthalpy at 298.15 K (Hartree): -387.071086
Free energy at 298.15 K (Hartree): -387.115736
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -2032.704336407
Atomization energy at 298.15 K (kcal/mol): -2045.518070187
Atomization enthalpy at 298.15 K (kcal/mol): -2057.372970215
Atomization free energy at 298.15 K (kcal/mol): -1891.6534908961