Molecule SMILES: OC1CC23CC(CC2)C13
Rotational constants A, B, C (GHz): 2.84239, 1.64375, 1.45569
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1006.3723
Zero-point vibrational energy (Hartree): 0.184852
Internal energy at 0 K (Hartree): -386.999794
Internal energy at 298.15 K (Hartree): -386.992408
Enthalpy at 298.15 K (Hartree): -386.991464
Free energy at 298.15 K (Hartree): -387.031011
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1981.5247023671
Atomization energy at 298.15 K (kcal/mol): -1995.5545485891
Atomization enthalpy at 298.15 K (kcal/mol): -2007.409448617
Atomization free energy at 298.15 K (kcal/mol): -1838.487790871