Molecule SMILES: CC1(CC1)C1C2CCC12
Rotational constants A, B, C (GHz): 2.85514, 1.31069, 1.19968
Dipole moment mu (Debye): 0.2911
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1188.5861
Zero-point vibrational energy (Hartree): 0.206516
Internal energy at 0 K (Hartree): -351.110009
Internal energy at 298.15 K (Hartree): -351.101296
Enthalpy at 298.15 K (Hartree): -351.100352
Free energy at 298.15 K (Hartree): -351.143219
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2187.018839651
Atomization energy at 298.15 K (kcal/mol): -2201.9937144271
Atomization enthalpy at 298.15 K (kcal/mol): -2215.034606465
Atomization free energy at 298.15 K (kcal/mol): -2032.117615492