Molecule SMILES: CCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.95207, 1.69834, 1.56659
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 927.8238
Zero-point vibrational energy (Hartree): 0.178385
Internal energy at 0 K (Hartree): -348.993932
Internal energy at 298.15 K (Hartree): -348.986523
Enthalpy at 298.15 K (Hartree): -348.985579
Free energy at 298.15 K (Hartree): -349.025401
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1881.694295557
Atomization energy at 298.15 K (kcal/mol): -1894.820528819
Atomization enthalpy at 298.15 K (kcal/mol): -1906.083060351
Atomization free energy at 298.15 K (kcal/mol): -1747.942634734