Molecule SMILES: OC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.73427, 2.85835, 2.4164
Dipole moment mu (Debye): 1.4934
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 610.6606
Zero-point vibrational energy (Hartree): 0.125533
Internal energy at 0 K (Hartree): -308.429953
Internal energy at 298.15 K (Hartree): -308.42401
Enthalpy at 298.15 K (Hartree): -308.423066
Free energy at 298.15 K (Hartree): -308.459223
Heat capacity at 298.15 K (cal/mol K): 23.944
Atomization energy at 0 K (kcal/mol): -1432.325688022
Atomization energy at 298.15 K (kcal/mol): -1441.928458249
Atomization enthalpy at 298.15 K (kcal/mol): -1450.226637265
Atomization free energy at 298.15 K (kcal/mol): -1333.063176857