Molecule SMILES: N=C(OC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.61578, 0.89882, 0.75473
Dipole moment mu (Debye): 1.8298
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): -0.1412
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1340.5113
Zero-point vibrational energy (Hartree): 0.063044
Internal energy at 0 K (Hartree): -488.706636
Internal energy at 298.15 K (Hartree): -488.697953
Enthalpy at 298.15 K (Hartree): -488.697009
Free energy at 298.15 K (Hartree): -488.741602
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1228.3758503871
Atomization energy at 298.15 K (kcal/mol): -1232.70377996
Atomization enthalpy at 298.15 K (kcal/mol): -1238.628719938
Atomization free energy at 298.15 K (kcal/mol): -1153.41801781