Molecule SMILES: CC1C2CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.23959, 1.4989, 1.43278
Dipole moment mu (Debye): 0.0911
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3576
Electronic spatial extent r2 (Bohr^2): 1058.5204
Zero-point vibrational energy (Hartree): 0.210305
Internal energy at 0 K (Hartree): -351.100841
Internal energy at 298.15 K (Hartree): -351.093701
Enthalpy at 298.15 K (Hartree): -351.092757
Free energy at 298.15 K (Hartree): -351.131835
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -2181.265837139
Atomization energy at 298.15 K (kcal/mol): -2197.2277835721
Atomization enthalpy at 298.15 K (kcal/mol): -2210.26867561
Atomization free energy at 298.15 K (kcal/mol): -2024.9740530361