Molecule SMILES: CC1C2C3CC2CC1C3
Rotational constants A, B, C (GHz): 2.81362, 1.67218, 1.58037
Dipole moment mu (Debye): 0.2012
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1012.6355
Zero-point vibrational energy (Hartree): 0.210517
Internal energy at 0 K (Hartree): -351.175874
Internal energy at 298.15 K (Hartree): -351.168777
Enthalpy at 298.15 K (Hartree): -351.167833
Free energy at 298.15 K (Hartree): -351.206777
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -2228.3497199361
Atomization energy at 298.15 K (kcal/mol): -2244.3386492561
Atomization enthalpy at 298.15 K (kcal/mol): -2257.379541294
Atomization free energy at 298.15 K (kcal/mol): -2072.000832514