Molecule SMILES: CC1C2CC(C)CC12C
Rotational constants A, B, C (GHz): 2.2292, 1.35828, 1.12931
Dipole moment mu (Debye): 0.128
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1288.0027
Zero-point vibrational energy (Hartree): 0.229283
Internal energy at 0 K (Hartree): -352.37097
Internal energy at 298.15 K (Hartree): -352.361218
Enthalpy at 298.15 K (Hartree): -352.360274
Free energy at 298.15 K (Hartree): -352.405051
Heat capacity at 298.15 K (cal/mol K): 38.161
Atomization energy at 0 K (kcal/mol): -2350.431595886
Atomization energy at 298.15 K (kcal/mol): -2366.5315942991
Atomization enthalpy at 298.15 K (kcal/mol): -2380.758478347
Atomization free energy at 298.15 K (kcal/mol): -2182.7059702941