Molecule SMILES: [O-]C(=O)CNC=[NH2+]
Rotational constants A, B, C (GHz): 8.30412, 1.26515, 1.13494
Dipole moment mu (Debye): 6.8847
Isotropic polarizability alpha (Bohr^3): 55.03
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 970.5388
Zero-point vibrational energy (Hartree): 0.101616
Internal energy at 0 K (Hartree): -377.813815
Internal energy at 298.15 K (Hartree): -377.806412
Enthalpy at 298.15 K (Hartree): -377.805467
Free energy at 298.15 K (Hartree): -377.845845
Heat capacity at 298.15 K (cal/mol K): 25.706
Atomization energy at 0 K (kcal/mol): -1239.318352329
Atomization energy at 298.15 K (kcal/mol): -1246.225971401
Atomization enthalpy at 298.15 K (kcal/mol): -1253.337530898
Atomization free energy at 298.15 K (kcal/mol): -1154.286490266