Molecule SMILES: c1cnnc(n1)N
Rotational constants A, B, C (GHz): 6.06225, 2.95655, 1.98846
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 55.4
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 592.6353
Zero-point vibrational energy (Hartree): 0.081051
Internal energy at 0 K (Hartree): -335.635972
Internal energy at 298.15 K (Hartree): -335.630447
Enthalpy at 298.15 K (Hartree): -335.629502
Free energy at 298.15 K (Hartree): -335.665055
Heat capacity at 298.15 K (cal/mol K): 20.548
Atomization energy at 0 K (kcal/mol): -1103.86363208
Atomization energy at 298.15 K (kcal/mol): -1110.172607566
Atomization enthalpy at 298.15 K (kcal/mol): -1116.098175053
Atomization free energy at 298.15 K (kcal/mol): -1030.249296272