Molecule SMILES: C(=O)n1c(nnc1N)N
Rotational constants A, B, C (GHz): 2.47679, 1.80898, 1.05249
Dipole moment mu (Debye): 2.9878
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1045.4049
Zero-point vibrational energy (Hartree): 0.102707
Internal energy at 0 K (Hartree): -466.220605
Internal energy at 298.15 K (Hartree): -466.212643
Enthalpy at 298.15 K (Hartree): -466.211699
Free energy at 298.15 K (Hartree): -466.252856
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1377.40735536
Atomization energy at 298.15 K (kcal/mol): -1384.852749645
Atomization enthalpy at 298.15 K (kcal/mol): -1392.556677638
Atomization free energy at 298.15 K (kcal/mol): -1280.277119777