Molecule SMILES: CC12CC3(O)C(CC13)C2
Rotational constants A, B, C (GHz): 2.81297, 1.65331, 1.41371
Dipole moment mu (Debye): 1.3488
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1023.5032
Zero-point vibrational energy (Hartree): 0.183808
Internal energy at 0 K (Hartree): -387.06699
Internal energy at 298.15 K (Hartree): -387.059268
Enthalpy at 298.15 K (Hartree): -387.058324
Free energy at 298.15 K (Hartree): -387.098356
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -2023.690797131
Atomization energy at 298.15 K (kcal/mol): -2037.509800329
Atomization enthalpy at 298.15 K (kcal/mol): -2049.364700357
Atomization free energy at 298.15 K (kcal/mol): -1880.7473844761