Molecule SMILES: c1c(nc([nH]c1=O)N)N
Rotational constants A, B, C (GHz): 2.0172, 1.88286, 0.97508
Dipole moment mu (Debye): 4.7884
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1129.9093
Zero-point vibrational energy (Hartree): 0.115662
Internal energy at 0 K (Hartree): -450.220453
Internal energy at 298.15 K (Hartree): -450.21256
Enthalpy at 298.15 K (Hartree): -450.211616
Free energy at 298.15 K (Hartree): -450.252455
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1525.916145336
Atomization energy at 298.15 K (kcal/mol): -1534.294017995
Atomization enthalpy at 298.15 K (kcal/mol): -1542.590941993
Atomization free energy at 298.15 K (kcal/mol): -1422.252286045