Molecule SMILES: CC(C)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.3323, 1.5128, 1.21468
Dipole moment mu (Debye): 3.261
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1021.574
Zero-point vibrational energy (Hartree): 0.155329
Internal energy at 0 K (Hartree): -344.034746
Internal energy at 298.15 K (Hartree): -344.026805
Enthalpy at 298.15 K (Hartree): -344.025861
Free energy at 298.15 K (Hartree): -344.067254
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1746.772957958
Atomization energy at 298.15 K (kcal/mol): -1757.7876234351
Atomization enthalpy at 298.15 K (kcal/mol): -1767.864162957
Atomization free energy at 298.15 K (kcal/mol): -1626.6840505921