Molecule SMILES: CC1CC2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.34835, 1.67718, 1.30261
Dipole moment mu (Debye): 2.8745
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1083.9093
Zero-point vibrational energy (Hartree): 0.182933
Internal energy at 0 K (Hartree): -387.109887
Internal energy at 298.15 K (Hartree): -387.101247
Enthalpy at 298.15 K (Hartree): -387.100302
Free energy at 298.15 K (Hartree): -387.142595
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -2050.6090507041
Atomization energy at 298.15 K (kcal/mol): -2063.8520006401
Atomization enthalpy at 298.15 K (kcal/mol): -2075.706273159
Atomization free energy at 298.15 K (kcal/mol): -1908.507755127