Molecule SMILES: C1C2C3CC4C1C4CC23
Rotational constants A, B, C (GHz): 2.36436, 2.02425, 2.02362
Dipole moment mu (Debye): 0.0007
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 898.6983
Zero-point vibrational energy (Hartree): 0.188796
Internal energy at 0 K (Hartree): -349.970721
Internal energy at 298.15 K (Hartree): -349.964428
Enthalpy at 298.15 K (Hartree): -349.963484
Free energy at 298.15 K (Hartree): -350.000836
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -2099.9569859731
Atomization energy at 298.15 K (kcal/mol): -2114.6733270411
Atomization enthalpy at 298.15 K (kcal/mol): -2126.528227069
Atomization free energy at 298.15 K (kcal/mol): -1956.4845832311