Molecule SMILES: CC1CC2(CCC2)C1C
Rotational constants A, B, C (GHz): 2.58726, 1.25692, 1.11609
Dipole moment mu (Debye): 0.141
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1284.5307
Zero-point vibrational energy (Hartree): 0.229046
Internal energy at 0 K (Hartree): -352.344828
Internal energy at 298.15 K (Hartree): -352.335277
Enthalpy at 298.15 K (Hartree): -352.334333
Free energy at 298.15 K (Hartree): -352.378763
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -2334.0272556081
Atomization energy at 298.15 K (kcal/mol): -2350.2533833301
Atomization enthalpy at 298.15 K (kcal/mol): -2364.480267378
Atomization free energy at 298.15 K (kcal/mol): -2166.210013702