Molecule SMILES: CNC(=O)OC(=N)C#N
Rotational constants A, B, C (GHz): 4.51012, 0.83982, 0.77488
Dipole moment mu (Debye): 4.0917
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1440.6761
Zero-point vibrational energy (Hartree): 0.099321
Internal energy at 0 K (Hartree): -470.045899
Internal energy at 298.15 K (Hartree): -470.036334
Enthalpy at 298.15 K (Hartree): -470.03539
Free energy at 298.15 K (Hartree): -470.082429
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1428.6528778451
Atomization energy at 298.15 K (kcal/mol): -1435.093002712
Atomization enthalpy at 298.15 K (kcal/mol): -1442.796930705
Atomization free energy at 298.15 K (kcal/mol): -1334.567943439