Molecule SMILES: OC(C#N)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.72258, 0.96858, 0.79131
Dipole moment mu (Debye): 5.3906
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1334.1834
Zero-point vibrational energy (Hartree): 0.100397
Internal energy at 0 K (Hartree): -470.03141
Internal energy at 298.15 K (Hartree): -470.022486
Enthalpy at 298.15 K (Hartree): -470.021542
Free energy at 298.15 K (Hartree): -470.066009
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1419.560899944
Atomization energy at 298.15 K (kcal/mol): -1426.4032580801
Atomization enthalpy at 298.15 K (kcal/mol): -1434.107186073
Atomization free energy at 298.15 K (kcal/mol): -1324.2642456591