Molecule SMILES: CC(=Nc1n[nH]nn1)N
Rotational constants A, B, C (GHz): 4.82836, 1.05, 0.87424
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1252.6388
Zero-point vibrational energy (Hartree): 0.114014
Internal energy at 0 K (Hartree): -446.307611
Internal energy at 298.15 K (Hartree): -446.299228
Enthalpy at 298.15 K (Hartree): -446.298284
Free energy at 298.15 K (Hartree): -446.341945
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1419.733464919
Atomization energy at 298.15 K (kcal/mol): -1427.803230659
Atomization enthalpy at 298.15 K (kcal/mol): -1436.100154657
Atomization free energy at 298.15 K (kcal/mol): -1317.17276645