Molecule SMILES: CC12CCC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.03025, 1.12531, 0.9681
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1294.6524
Zero-point vibrational energy (Hartree): 0.18165
Internal energy at 0 K (Hartree): -387.081135
Internal energy at 298.15 K (Hartree): -387.072216
Enthalpy at 298.15 K (Hartree): -387.071272
Free energy at 298.15 K (Hartree): -387.115325
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -2032.5669119361
Atomization energy at 298.15 K (kcal/mol): -2045.6347868611
Atomization enthalpy at 298.15 K (kcal/mol): -2057.489686889
Atomization free energy at 298.15 K (kcal/mol): -1891.3955846971