Molecule SMILES: CC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 3.41802, 1.7366, 1.32351
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 962.882
Zero-point vibrational energy (Hartree): 0.152303
Internal energy at 0 K (Hartree): -347.802342
Internal energy at 298.15 K (Hartree): -347.794293
Enthalpy at 298.15 K (Hartree): -347.793349
Free energy at 298.15 K (Hartree): -347.834963
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1761.812466161
Atomization energy at 298.15 K (kcal/mol): -1772.759988175
Atomization enthalpy at 298.15 K (kcal/mol): -1782.836527697
Atomization free energy at 298.15 K (kcal/mol): -1642.154657478