Molecule SMILES: CC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.82154, 2.22409, 1.58717
Dipole moment mu (Debye): 3.0372
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 871.8385
Zero-point vibrational energy (Hartree): 0.155033
Internal energy at 0 K (Hartree): -347.830494
Internal energy at 298.15 K (Hartree): -347.823133
Enthalpy at 298.15 K (Hartree): -347.822189
Free energy at 298.15 K (Hartree): -347.862092
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1779.478099529
Atomization energy at 298.15 K (kcal/mol): -1790.8573477351
Atomization enthalpy at 298.15 K (kcal/mol): -1800.933887257
Atomization free energy at 298.15 K (kcal/mol): -1659.1783491391