Molecule SMILES: C1CC1C2CC(=O)C2
Rotational constants A, B, C (GHz): 6.65709, 1.06846, 0.971
Dipole moment mu (Debye): 2.942
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1189.9063
Zero-point vibrational energy (Hartree): 0.153057
Internal energy at 0 K (Hartree): -347.800185
Internal energy at 298.15 K (Hartree): -347.792414
Enthalpy at 298.15 K (Hartree): -347.79147
Free energy at 298.15 K (Hartree): -347.832964
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1760.458929248
Atomization energy at 298.15 K (kcal/mol): -1771.580898764
Atomization enthalpy at 298.15 K (kcal/mol): -1781.657438286
Atomization free energy at 298.15 K (kcal/mol): -1640.900266987