Molecule SMILES: NC(C(O)C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.90472, 1.16272, 0.85736
Dipole moment mu (Debye): 3.7568
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1261.1533
Zero-point vibrational energy (Hartree): 0.123864
Internal energy at 0 K (Hartree): -471.234859
Internal energy at 298.15 K (Hartree): -471.225281
Enthalpy at 298.15 K (Hartree): -471.224337
Free energy at 298.15 K (Hartree): -471.26952
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -1546.884358571
Atomization energy at 298.15 K (kcal/mol): -1555.093431309
Atomization enthalpy at 298.15 K (kcal/mol): -1563.983351312
Atomization free energy at 298.15 K (kcal/mol): -1438.255648072