Molecule SMILES: C1CN1c2[nH]nc(n2)N
Rotational constants A, B, C (GHz): 4.36719, 1.12348, 0.96086
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1205.748
Zero-point vibrational energy (Hartree): 0.127301
Internal energy at 0 K (Hartree): -430.245532
Internal energy at 298.15 K (Hartree): -430.237657
Enthalpy at 298.15 K (Hartree): -430.236712
Free energy at 298.15 K (Hartree): -430.279498
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1529.382505052
Atomization energy at 298.15 K (kcal/mol): -1538.660225617
Atomization enthalpy at 298.15 K (kcal/mol): -1547.549518111
Atomization free energy at 298.15 K (kcal/mol): -1420.213509304