Molecule SMILES: NC(=O)OC(C=O)C#N
Rotational constants A, B, C (GHz): 2.72223, 1.03778, 0.87487
Dipole moment mu (Debye): 5.6822
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1287.1461
Zero-point vibrational energy (Hartree): 0.086429
Internal energy at 0 K (Hartree): -489.930909
Internal energy at 298.15 K (Hartree): -489.9216
Enthalpy at 298.15 K (Hartree): -489.920655
Free energy at 298.15 K (Hartree): -489.966605
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1368.76655643
Atomization energy at 298.15 K (kcal/mol): -1374.478770857
Atomization enthalpy at 298.15 K (kcal/mol): -1381.589075336
Atomization free energy at 298.15 K (kcal/mol): -1280.895843651