Molecule SMILES: CC1CC1C1CC2CC12
Rotational constants A, B, C (GHz): 3.5858, 1.0292, 0.89955
Dipole moment mu (Debye): 0.1851
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1396.6956
Zero-point vibrational energy (Hartree): 0.206613
Internal energy at 0 K (Hartree): -351.113501
Internal energy at 298.15 K (Hartree): -351.104684
Enthalpy at 298.15 K (Hartree): -351.10374
Free energy at 298.15 K (Hartree): -351.147353
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -2189.210101079
Atomization energy at 298.15 K (kcal/mol): -2204.1197149191
Atomization enthalpy at 298.15 K (kcal/mol): -2217.160606957
Atomization free energy at 298.15 K (kcal/mol): -2034.7117376981