Molecule SMILES: CC1CCC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.10856, 1.12715, 0.99334
Dipole moment mu (Debye): 3.0519
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1277.9891
Zero-point vibrational energy (Hartree): 0.181154
Internal energy at 0 K (Hartree): -387.094981
Internal energy at 298.15 K (Hartree): -387.086083
Enthalpy at 298.15 K (Hartree): -387.085139
Free energy at 298.15 K (Hartree): -387.128889
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -2041.2554015501
Atomization energy at 298.15 K (kcal/mol): -2054.3364541641
Atomization enthalpy at 298.15 K (kcal/mol): -2066.191354192
Atomization free energy at 298.15 K (kcal/mol): -1899.9071167731