Molecule SMILES: CC12CC1CC1(CC1)C2
Rotational constants A, B, C (GHz): 3.31126, 1.2541, 1.142
Dipole moment mu (Debye): 0.187
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1210.1133
Zero-point vibrational energy (Hartree): 0.207103
Internal energy at 0 K (Hartree): -351.153747
Internal energy at 298.15 K (Hartree): -351.145343
Enthalpy at 298.15 K (Hartree): -351.144398
Free energy at 298.15 K (Hartree): -351.186091
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -2214.4648282931
Atomization energy at 298.15 K (kcal/mol): -2229.6336033501
Atomization enthalpy at 298.15 K (kcal/mol): -2242.673867879
Atomization free energy at 298.15 K (kcal/mol): -2059.02018134