Molecule SMILES: CN=c1[nH]c(c(o1)N)N
Rotational constants A, B, C (GHz): 3.32117, 1.17009, 0.87695
Dipole moment mu (Debye): 3.3966
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1299.2463
Zero-point vibrational energy (Hartree): 0.136492
Internal energy at 0 K (Hartree): -451.336435
Internal energy at 298.15 K (Hartree): -451.32702
Enthalpy at 298.15 K (Hartree): -451.326075
Free energy at 298.15 K (Hartree): -451.371005
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1598.35327426
Atomization energy at 298.15 K (kcal/mol): -1607.553183709
Atomization enthalpy at 298.15 K (kcal/mol): -1617.035472208
Atomization free energy at 298.15 K (kcal/mol): -1482.929896309