Molecule SMILES: NC1=C(O)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.39398, 1.89543, 1.05895
Dipole moment mu (Debye): 3.2815
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1054.4534
Zero-point vibrational energy (Hartree): 0.114235
Internal energy at 0 K (Hartree): -453.985828
Internal energy at 298.15 K (Hartree): -453.978106
Enthalpy at 298.15 K (Hartree): -453.977162
Free energy at 298.15 K (Hartree): -454.017635
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1539.56195605
Atomization energy at 298.15 K (kcal/mol): -1548.047760257
Atomization enthalpy at 298.15 K (kcal/mol): -1556.344684255
Atomization free energy at 298.15 K (kcal/mol): -1436.13592267