Molecule SMILES: C1CC23CC4CC2CC134
Rotational constants A, B, C (GHz): 2.97827, 2.0266, 1.71859
Dipole moment mu (Debye): 0.15
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 902.8753
Zero-point vibrational energy (Hartree): 0.186504
Internal energy at 0 K (Hartree): -349.87356
Internal energy at 298.15 K (Hartree): -349.867249
Enthalpy at 298.15 K (Hartree): -349.866304
Free energy at 298.15 K (Hartree): -349.903541
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -2038.987584024
Atomization energy at 298.15 K (kcal/mol): -2053.6926299301
Atomization enthalpy at 298.15 K (kcal/mol): -2065.546902449
Atomization free energy at 298.15 K (kcal/mol): -1895.4310950761