Molecule SMILES: CC1CCC(CC1)C=O
Rotational constants A, B, C (GHz): 4.01266, 0.87276, 0.7645
Dipole moment mu (Debye): 2.9573
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1538.2989
Zero-point vibrational energy (Hartree): 0.206473
Internal energy at 0 K (Hartree): -388.333664
Internal energy at 298.15 K (Hartree): -388.324354
Enthalpy at 298.15 K (Hartree): -388.323409
Free energy at 298.15 K (Hartree): -388.368009
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -2190.6885122831
Atomization energy at 298.15 K (kcal/mol): -2205.2881366771
Atomization enthalpy at 298.15 K (kcal/mol): -2218.328401206
Atomization free energy at 298.15 K (kcal/mol): -2036.243487167