Molecule SMILES: CC1CCC1C1CC1
Rotational constants A, B, C (GHz): 3.61372, 1.41204, 1.15418
Dipole moment mu (Debye): 0.0637
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1131.8606
Zero-point vibrational energy (Hartree): 0.201008
Internal energy at 0 K (Hartree): -313.050303
Internal energy at 298.15 K (Hartree): -313.041881
Enthalpy at 298.15 K (Hartree): -313.040937
Free energy at 298.15 K (Hartree): -313.083252
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -2053.400838245
Atomization energy at 298.15 K (kcal/mol): -2067.6691378871
Atomization enthalpy at 298.15 K (kcal/mol): -2080.117661429
Atomization free energy at 298.15 K (kcal/mol): -1907.4629526421