Molecule SMILES: CC12CCC1C2CC=O
Rotational constants A, B, C (GHz): 3.15417, 0.96347, 0.85252
Dipole moment mu (Debye): 3.1674
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1426.0748
Zero-point vibrational energy (Hartree): 0.181259
Internal energy at 0 K (Hartree): -387.075941
Internal energy at 298.15 K (Hartree): -387.066666
Enthalpy at 298.15 K (Hartree): -387.065722
Free energy at 298.15 K (Hartree): -387.110729
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -2029.3076301901
Atomization energy at 298.15 K (kcal/mol): -2042.1521119111
Atomization enthalpy at 298.15 K (kcal/mol): -2054.007011939
Atomization free energy at 298.15 K (kcal/mol): -1888.5115533331