Molecule SMILES: [O-]C(=O)C1=NNC(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.71236, 0.83997, 0.68537
Dipole moment mu (Debye): 8.5067
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1488.0612
Zero-point vibrational energy (Hartree): 0.087825
Internal energy at 0 K (Hartree): -486.074351
Internal energy at 298.15 K (Hartree): -486.065048
Enthalpy at 298.15 K (Hartree): -486.064104
Free energy at 298.15 K (Hartree): -486.110452
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -1297.902592569
Atomization energy at 298.15 K (kcal/mol): -1303.617944541
Atomization enthalpy at 298.15 K (kcal/mol): -1310.7288765291
Atomization free energy at 298.15 K (kcal/mol): -1209.9258307691