Molecule SMILES: c1nc(n(n1)C=O)CN
Rotational constants A, B, C (GHz): 2.08585, 1.79321, 1.00918
Dipole moment mu (Debye): 4.7287
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1117.6099
Zero-point vibrational energy (Hartree): 0.114815
Internal energy at 0 K (Hartree): -450.154399
Internal energy at 298.15 K (Hartree): -450.146385
Enthalpy at 298.15 K (Hartree): -450.145441
Free energy at 298.15 K (Hartree): -450.18748
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1484.46666585
Atomization energy at 298.15 K (kcal/mol): -1492.76860992
Atomization enthalpy at 298.15 K (kcal/mol): -1501.065533918
Atomization free energy at 298.15 K (kcal/mol): -1381.47988877