Molecule SMILES: CC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.96053, 2.3324, 1.70107
Dipole moment mu (Debye): 2.9826
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 833.8491
Zero-point vibrational energy (Hartree): 0.155647
Internal energy at 0 K (Hartree): -347.818214
Internal energy at 298.15 K (Hartree): -347.81132
Enthalpy at 298.15 K (Hartree): -347.810376
Free energy at 298.15 K (Hartree): -347.849029
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1771.7722890091
Atomization energy at 298.15 K (kcal/mol): -1783.4445839181
Atomization enthalpy at 298.15 K (kcal/mol): -1793.52112344
Atomization free energy at 298.15 K (kcal/mol): -1650.981199072