Molecule SMILES: C1C2CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.53012, 2.36261, 2.30126
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.36
Electronic spatial extent r2 (Bohr^2): 751.5001
Zero-point vibrational energy (Hartree): 0.182869
Internal energy at 0 K (Hartree): -311.814419
Internal energy at 298.15 K (Hartree): -311.808919
Enthalpy at 298.15 K (Hartree): -311.807975
Free energy at 298.15 K (Hartree): -311.843531
Heat capacity at 298.15 K (cal/mol K): 25.076
Atomization energy at 0 K (kcal/mol): -1905.724125203
Atomization energy at 298.15 K (kcal/mol): -1920.0489006551
Atomization enthalpy at 298.15 K (kcal/mol): -1931.311432187
Atomization free energy at 298.15 K (kcal/mol): -1770.749449339