Molecule SMILES: CC(C)c1cccnc1
Rotational constants A, B, C (GHz): 3.39908, 1.09216, 1.00807
Dipole moment mu (Debye): 2.2992
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1289.5132
Zero-point vibrational energy (Hartree): 0.172734
Internal energy at 0 K (Hartree): -366.082196
Internal energy at 298.15 K (Hartree): -366.073624
Enthalpy at 298.15 K (Hartree): -366.07268
Free energy at 298.15 K (Hartree): -366.115807
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -2021.3043804041
Atomization energy at 298.15 K (kcal/mol): -2033.7014482081
Atomization enthalpy at 298.15 K (kcal/mol): -2044.963352231
Atomization free energy at 298.15 K (kcal/mol): -1886.4031230931