Molecule SMILES: CC12CC1(C)C1CC1C2
Rotational constants A, B, C (GHz): 2.30938, 1.75568, 1.35103
Dipole moment mu (Debye): 0.0175
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1093.7023
Zero-point vibrational energy (Hartree): 0.206624
Internal energy at 0 K (Hartree): -351.157258
Internal energy at 298.15 K (Hartree): -351.148625
Enthalpy at 298.15 K (Hartree): -351.147681
Free energy at 298.15 K (Hartree): -351.189624
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -2216.6680123921
Atomization energy at 298.15 K (kcal/mol): -2231.6930878881
Atomization enthalpy at 298.15 K (kcal/mol): -2244.733979926
Atomization free energy at 298.15 K (kcal/mol): -2061.237170637