Molecule SMILES: CNC(=O)COC=NC
Rotational constants A, B, C (GHz): 2.99542, 0.78056, 0.67689
Dipole moment mu (Debye): 1.7817
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1711.1598
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -456.368846
Internal energy at 298.15 K (Hartree): -456.358201
Enthalpy at 298.15 K (Hartree): -456.357257
Free energy at 298.15 K (Hartree): -456.40644
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1779.2239583841
Atomization energy at 298.15 K (kcal/mol): -1789.42976476
Atomization enthalpy at 298.15 K (kcal/mol): -1800.098672778
Atomization free energy at 298.15 K (kcal/mol): -1652.687396043