Molecule SMILES: N=C1CC2=C(N1)ON=C2
Rotational constants A, B, C (GHz): 5.03849, 1.2961, 1.03773
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1059.167
Zero-point vibrational energy (Hartree): 0.103138
Internal energy at 0 K (Hartree): -432.863142
Internal energy at 298.15 K (Hartree): -432.856142
Enthalpy at 298.15 K (Hartree): -432.855197
Free energy at 298.15 K (Hartree): -432.895024
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1450.647068295
Atomization energy at 298.15 K (kcal/mol): -1458.697381256
Atomization enthalpy at 298.15 K (kcal/mol): -1466.40068174
Atomization free energy at 298.15 K (kcal/mol): -1353.901495729