Molecule SMILES: CC(C)Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.00465, 0.91511, 0.80943
Dipole moment mu (Debye): 3.4982
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1480.6695
Zero-point vibrational energy (Hartree): 0.183707
Internal energy at 0 K (Hartree): -383.323085
Internal energy at 298.15 K (Hartree): -383.313837
Enthalpy at 298.15 K (Hartree): -383.312893
Free energy at 298.15 K (Hartree): -383.357795
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -2023.5176046471
Atomization energy at 298.15 K (kcal/mol): -2036.3784016021
Atomization enthalpy at 298.15 K (kcal/mol): -2048.23330163
Atomization free energy at 298.15 K (kcal/mol): -1882.3123919221