Molecule SMILES: Cn1nc(nn1)N(C)C
Rotational constants A, B, C (GHz): 4.06838, 1.12667, 0.90036
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1302.2642
Zero-point vibrational energy (Hartree): 0.148023
Internal energy at 0 K (Hartree): -431.431875
Internal energy at 298.15 K (Hartree): -431.422506
Enthalpy at 298.15 K (Hartree): -431.421562
Free energy at 298.15 K (Hartree): -431.466482
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1645.971794725
Atomization energy at 298.15 K (kcal/mol): -1656.089122332
Atomization enthalpy at 298.15 K (kcal/mol): -1666.165034345
Atomization free energy at 298.15 K (kcal/mol): -1523.834070474