Molecule SMILES: CC1CCC(C1)C(C)=O
Rotational constants A, B, C (GHz): 3.3206, 0.99355, 0.85417
Dipole moment mu (Debye): 2.5338
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1460.5017
Zero-point vibrational energy (Hartree): 0.205384
Internal energy at 0 K (Hartree): -388.338989
Internal energy at 298.15 K (Hartree): -388.32905
Enthalpy at 298.15 K (Hartree): -388.328106
Free energy at 298.15 K (Hartree): -388.375072
Heat capacity at 298.15 K (cal/mol K): 36.543
Atomization energy at 0 K (kcal/mol): -2194.0299977081
Atomization energy at 298.15 K (kcal/mol): -2208.2349189411
Atomization enthalpy at 298.15 K (kcal/mol): -2221.275810979
Atomization free energy at 298.15 K (kcal/mol): -2040.6755832341