Molecule SMILES: CCN=c1[nH]nnn1C
Rotational constants A, B, C (GHz): 3.06959, 1.17985, 0.92035
Dipole moment mu (Debye): 1.1242
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1295.4122
Zero-point vibrational energy (Hartree): 0.147178
Internal energy at 0 K (Hartree): -431.417973
Internal energy at 298.15 K (Hartree): -431.408336
Enthalpy at 298.15 K (Hartree): -431.407391
Free energy at 298.15 K (Hartree): -431.453753
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1637.248164607
Atomization energy at 298.15 K (kcal/mol): -1647.197319802
Atomization enthalpy at 298.15 K (kcal/mol): -1657.272604306
Atomization free energy at 298.15 K (kcal/mol): -1515.846508413