Molecule SMILES: CNC(=O)OC(=N)C#C
Rotational constants A, B, C (GHz): 4.18232, 0.92575, 0.7616
Dipole moment mu (Debye): 3.9421
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1424.5386
Zero-point vibrational energy (Hartree): 0.110056
Internal energy at 0 K (Hartree): -453.950006
Internal energy at 298.15 K (Hartree): -453.940333
Enthalpy at 298.15 K (Hartree): -453.939389
Free energy at 298.15 K (Hartree): -453.986414
Heat capacity at 298.15 K (cal/mol K): 32.964
Atomization energy at 0 K (kcal/mol): -1517.083328652
Atomization energy at 298.15 K (kcal/mol): -1524.3448628
Atomization enthalpy at 298.15 K (kcal/mol): -1532.641786798
Atomization free energy at 298.15 K (kcal/mol): -1416.544464181