Molecule SMILES: CC12CC1C1(CCC1)C2
Rotational constants A, B, C (GHz): 3.71586, 1.14297, 1.06144
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1271.1937
Zero-point vibrational energy (Hartree): 0.206109
Internal energy at 0 K (Hartree): -351.124437
Internal energy at 298.15 K (Hartree): -351.115788
Enthalpy at 298.15 K (Hartree): -351.114844
Free energy at 298.15 K (Hartree): -351.157354
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -2196.072539503
Atomization energy at 298.15 K (kcal/mol): -2211.0875748551
Atomization enthalpy at 298.15 K (kcal/mol): -2224.128466893
Atomization free energy at 298.15 K (kcal/mol): -2040.9874552071