Molecule SMILES: CC1C2CC1C1CC1C2
Rotational constants A, B, C (GHz): 2.82039, 1.50999, 1.37881
Dipole moment mu (Debye): 0.0942
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1090.124
Zero-point vibrational energy (Hartree): 0.209135
Internal energy at 0 K (Hartree): -351.1446
Internal energy at 298.15 K (Hartree): -351.136945
Enthalpy at 298.15 K (Hartree): -351.136
Free energy at 298.15 K (Hartree): -351.176028
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -2208.7250034701
Atomization energy at 298.15 K (kcal/mol): -2224.3637827681
Atomization enthalpy at 298.15 K (kcal/mol): -2237.404047297
Atomization free energy at 298.15 K (kcal/mol): -2052.705558273