Molecule SMILES: C1CC11C2CCC1CC2
Rotational constants A, B, C (GHz): 2.46494, 1.72263, 1.53277
Dipole moment mu (Debye): 0.0217
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1035.4755
Zero-point vibrational energy (Hartree): 0.209924
Internal energy at 0 K (Hartree): -351.168275
Internal energy at 298.15 K (Hartree): -351.160747
Enthalpy at 298.15 K (Hartree): -351.159803
Free energy at 298.15 K (Hartree): -351.199765
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -2223.581279045
Atomization energy at 298.15 K (kcal/mol): -2239.2997519861
Atomization enthalpy at 298.15 K (kcal/mol): -2252.340644024
Atomization free energy at 298.15 K (kcal/mol): -2067.6007394061