Molecule SMILES: NC1=C(O)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.06817, 1.44724, 0.98586
Dipole moment mu (Debye): 3.2475
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1124.4067
Zero-point vibrational energy (Hartree): 0.113188
Internal energy at 0 K (Hartree): -453.97507
Internal energy at 298.15 K (Hartree): -453.966866
Enthalpy at 298.15 K (Hartree): -453.965922
Free energy at 298.15 K (Hartree): -454.007619
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1532.8112142281
Atomization energy at 298.15 K (kcal/mol): -1540.994559097
Atomization enthalpy at 298.15 K (kcal/mol): -1549.291483095
Atomization free energy at 298.15 K (kcal/mol): -1429.850792526