Molecule SMILES: C(C#N)C(=N)NC=O
Rotational constants A, B, C (GHz): 7.37961, 1.00827, 0.89194
Dipole moment mu (Debye): 6.9305
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1177.2638
Zero-point vibrational energy (Hartree): 0.095379
Internal energy at 0 K (Hartree): -394.819863
Internal energy at 298.15 K (Hartree): -394.811842
Enthalpy at 298.15 K (Hartree): -394.810898
Free energy at 298.15 K (Hartree): -394.853257
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1327.337157232
Atomization energy at 298.15 K (kcal/mol): -1333.857603251
Atomization enthalpy at 298.15 K (kcal/mol): -1340.969162748
Atomization free energy at 298.15 K (kcal/mol): -1240.667496679