Molecule SMILES: [O-]C(=O)CC(=[NH2+])NC=N
Rotational constants A, B, C (GHz): 2.56813, 0.8075, 0.68789
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1601.2423
Zero-point vibrational energy (Hartree): 0.121714
Internal energy at 0 K (Hartree): -471.265985
Internal energy at 298.15 K (Hartree): -471.255249
Enthalpy at 298.15 K (Hartree): -471.254305
Free energy at 298.15 K (Hartree): -471.304879
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -1566.4162037051
Atomization energy at 298.15 K (kcal/mol): -1573.8986210211
Atomization enthalpy at 298.15 K (kcal/mol): -1582.788541024
Atomization free energy at 298.15 K (kcal/mol): -1460.4437388031