Molecule SMILES: CC12CC1C1CCC2C1
Rotational constants A, B, C (GHz): 2.7864, 1.64607, 1.54044
Dipole moment mu (Debye): 0.167
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1027.7215
Zero-point vibrational energy (Hartree): 0.209742
Internal energy at 0 K (Hartree): -351.160955
Internal energy at 298.15 K (Hartree): -351.153587
Enthalpy at 298.15 K (Hartree): -351.152643
Free energy at 298.15 K (Hartree): -351.192013
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -2218.987913165
Atomization energy at 298.15 K (kcal/mol): -2234.8067875461
Atomization enthalpy at 298.15 K (kcal/mol): -2247.847679584
Atomization free energy at 298.15 K (kcal/mol): -2062.736289638