Molecule SMILES: CC1C2CC(C)CC12
Rotational constants A, B, C (GHz): 3.36049, 1.54393, 1.50147
Dipole moment mu (Debye): 0.1618
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1014.4169
Zero-point vibrational energy (Hartree): 0.201904
Internal energy at 0 K (Hartree): -313.077716
Internal energy at 298.15 K (Hartree): -313.069599
Enthalpy at 298.15 K (Hartree): -313.068655
Free energy at 298.15 K (Hartree): -313.109955
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -2070.602742462
Atomization energy at 298.15 K (kcal/mol): -2085.062432349
Atomization enthalpy at 298.15 K (kcal/mol): -2097.510955891
Atomization free energy at 298.15 K (kcal/mol): -1924.2193254691