Molecule SMILES: ON=C1C(O)CNC1=N
Rotational constants A, B, C (GHz): 2.16453, 1.73167, 0.99257
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1131.3342
Zero-point vibrational energy (Hartree): 0.124879
Internal energy at 0 K (Hartree): -471.163099
Internal energy at 298.15 K (Hartree): -471.154579
Enthalpy at 298.15 K (Hartree): -471.153634
Free energy at 298.15 K (Hartree): -471.196334
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1501.854312731
Atomization energy at 298.15 K (kcal/mol): -1510.727289991
Atomization enthalpy at 298.15 K (kcal/mol): -1519.616582485
Atomization free energy at 298.15 K (kcal/mol): -1392.330774398