Molecule SMILES: CCC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 4.70473, 0.72461, 0.6781
Dipole moment mu (Debye): 0.1217
Isotropic polarizability alpha (Bohr^3): 94.06
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 1792.2325
Zero-point vibrational energy (Hartree): 0.22908
Internal energy at 0 K (Hartree): -352.340203
Internal energy at 298.15 K (Hartree): -352.330347
Enthalpy at 298.15 K (Hartree): -352.329403
Free energy at 298.15 K (Hartree): -352.375548
Heat capacity at 298.15 K (cal/mol K): 37.398
Atomization energy at 0 K (kcal/mol): -2331.125026483
Atomization energy at 298.15 K (kcal/mol): -2347.1597639601
Atomization enthalpy at 298.15 K (kcal/mol): -2361.386648008
Atomization free energy at 298.15 K (kcal/mol): -2164.192572267