Molecule SMILES: NC1=CN=C(O)C(=N)N1
Rotational constants A, B, C (GHz): 3.19511, 1.4251, 0.98739
Dipole moment mu (Debye): 3.499
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1120.3137
Zero-point vibrational energy (Hartree): 0.115463
Internal energy at 0 K (Hartree): -450.169806
Internal energy at 298.15 K (Hartree): -450.162041
Enthalpy at 298.15 K (Hartree): -450.161097
Free energy at 298.15 K (Hartree): -450.20177
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1494.134697013
Atomization energy at 298.15 K (kcal/mol): -1502.592890824
Atomization enthalpy at 298.15 K (kcal/mol): -1510.889814822
Atomization free energy at 298.15 K (kcal/mol): -1390.44699238