Molecule SMILES: CC(C)Nc1c[nH]nc1
Rotational constants A, B, C (GHz): 4.21632, 0.88795, 0.84193
Dipole moment mu (Debye): 2.6109
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1448.7181
Zero-point vibrational energy (Hartree): 0.172227
Internal energy at 0 K (Hartree): -399.344186
Internal energy at 298.15 K (Hartree): -399.33497
Enthalpy at 298.15 K (Hartree): -399.334026
Free energy at 298.15 K (Hartree): -399.378919
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1888.154500712
Atomization energy at 298.15 K (kcal/mol): -1900.1461977021
Atomization enthalpy at 298.15 K (kcal/mol): -1911.408101725
Atomization free energy at 298.15 K (kcal/mol): -1753.341094661