Molecule SMILES: C(C=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 5.6282, 0.91485, 0.83597
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1301.5815
Zero-point vibrational energy (Hartree): 0.105948
Internal energy at 0 K (Hartree): -415.902127
Internal energy at 298.15 K (Hartree): -415.893755
Enthalpy at 298.15 K (Hartree): -415.892811
Free energy at 298.15 K (Hartree): -415.936445
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1390.886876189
Atomization energy at 298.15 K (kcal/mol): -1398.075619293
Atomization enthalpy at 298.15 K (kcal/mol): -1405.780174795
Atomization free energy at 298.15 K (kcal/mol): -1298.163636313