Molecule SMILES: CC12CC1CC21CC1
Rotational constants A, B, C (GHz): 3.08243, 2.06429, 1.61989
Dipole moment mu (Debye): 0.3442
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 901.0028
Zero-point vibrational energy (Hartree): 0.177107
Internal energy at 0 K (Hartree): -311.831462
Internal energy at 298.15 K (Hartree): -311.823769
Enthalpy at 298.15 K (Hartree): -311.822825
Free energy at 298.15 K (Hartree): -311.862851
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1916.41876109
Atomization energy at 298.15 K (kcal/mol): -1929.3674093051
Atomization enthalpy at 298.15 K (kcal/mol): -1940.629940837
Atomization free energy at 298.15 K (kcal/mol): -1782.872923219