Molecule SMILES: CNC(C)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.77334, 1.52585, 1.21975
Dipole moment mu (Debye): 2.658
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1162.9887
Zero-point vibrational energy (Hartree): 0.157236
Internal energy at 0 K (Hartree): -456.380262
Internal energy at 298.15 K (Hartree): -456.370026
Enthalpy at 298.15 K (Hartree): -456.369082
Free energy at 298.15 K (Hartree): -456.41538
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1786.3876011281
Atomization energy at 298.15 K (kcal/mol): -1796.850058685
Atomization enthalpy at 298.15 K (kcal/mol): -1807.518966703
Atomization free energy at 298.15 K (kcal/mol): -1658.297326503