Molecule SMILES: CNC(=O)OC=NC
Rotational constants A, B, C (GHz): 8.65477, 0.85196, 0.7832
Dipole moment mu (Debye): 1.9084
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1445.2163
Zero-point vibrational energy (Hartree): 0.128759
Internal energy at 0 K (Hartree): -417.100759
Internal energy at 298.15 K (Hartree): -417.091395
Enthalpy at 298.15 K (Hartree): -417.090451
Free energy at 298.15 K (Hartree): -417.135711
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1515.187623963
Atomization energy at 298.15 K (kcal/mol): -1523.530983627
Atomization enthalpy at 298.15 K (kcal/mol): -1532.421531139
Atomization free energy at 298.15 K (kcal/mol): -1409.491263021