Molecule SMILES: CC1C2CC(C12)C(C)=O
Rotational constants A, B, C (GHz): 3.47001, 1.03371, 0.96739
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1336.8398
Zero-point vibrational energy (Hartree): 0.181216
Internal energy at 0 K (Hartree): -387.085306
Internal energy at 298.15 K (Hartree): -387.07594
Enthalpy at 298.15 K (Hartree): -387.074996
Free energy at 298.15 K (Hartree): -387.119856
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -2035.1842519751
Atomization energy at 298.15 K (kcal/mol): -2047.9716303771
Atomization enthalpy at 298.15 K (kcal/mol): -2059.826530405
Atomization free energy at 298.15 K (kcal/mol): -1894.2388279761