Molecule SMILES: CC(C)c1cn(cn1)C
Rotational constants A, B, C (GHz): 3.61329, 1.02673, 0.85957
Dipole moment mu (Debye): 3.5344
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1426.3496
Zero-point vibrational energy (Hartree): 0.182971
Internal energy at 0 K (Hartree): -383.321255
Internal energy at 298.15 K (Hartree): -383.311608
Enthalpy at 298.15 K (Hartree): -383.310664
Free energy at 298.15 K (Hartree): -383.356275
Heat capacity at 298.15 K (cal/mol K): 35.152
Atomization energy at 0 K (kcal/mol): -2022.369263177
Atomization energy at 298.15 K (kcal/mol): -2034.979684041
Atomization enthalpy at 298.15 K (kcal/mol): -2046.834584069
Atomization free energy at 298.15 K (kcal/mol): -1881.358578242