Molecule SMILES: N=C1OCC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.41469, 1.65741, 1.12372
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 991.5884
Zero-point vibrational energy (Hartree): 0.105463
Internal energy at 0 K (Hartree): -432.893621
Internal energy at 298.15 K (Hartree): -432.887167
Enthalpy at 298.15 K (Hartree): -432.886223
Free energy at 298.15 K (Hartree): -432.924535
Heat capacity at 298.15 K (cal/mol K): 24.978
Atomization energy at 0 K (kcal/mol): -1469.772915106
Atomization energy at 298.15 K (kcal/mol): -1478.165847981
Atomization enthalpy at 298.15 K (kcal/mol): -1485.869775974
Atomization free energy at 298.15 K (kcal/mol): -1372.419913828