Molecule SMILES: C(=O)c1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 2.39206, 1.68881, 0.99165
Dipole moment mu (Debye): 4.7915
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1109.5587
Zero-point vibrational energy (Hartree): 0.114312
Internal energy at 0 K (Hartree): -450.16615
Internal energy at 298.15 K (Hartree): -450.157672
Enthalpy at 298.15 K (Hartree): -450.156728
Free energy at 298.15 K (Hartree): -450.198765
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1491.8405241091
Atomization energy at 298.15 K (kcal/mol): -1499.851304003
Atomization enthalpy at 298.15 K (kcal/mol): -1508.148228001
Atomization free energy at 298.15 K (kcal/mol): -1388.561327835