Molecule SMILES: C(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 8.65446, 1.51492, 1.28924
Dipole moment mu (Debye): 6.2626
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 841.7272
Zero-point vibrational energy (Hartree): 0.07707
Internal energy at 0 K (Hartree): -376.588479
Internal energy at 298.15 K (Hartree): -376.581318
Enthalpy at 298.15 K (Hartree): -376.580374
Free energy at 298.15 K (Hartree): -376.620363
Heat capacity at 298.15 K (cal/mol K): 23.53
Atomization energy at 0 K (kcal/mol): -1098.260604219
Atomization energy at 298.15 K (kcal/mol): -1103.542974981
Atomization enthalpy at 298.15 K (kcal/mol): -1109.469169977
Atomization free energy at 298.15 K (kcal/mol): -1026.508087614