Molecule SMILES: CCNC(=N)C(O)C#N
Rotational constants A, B, C (GHz): 3.7567, 0.84329, 0.71126
Dipole moment mu (Debye): 4.0842
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1565.4138
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -435.277429
Internal energy at 298.15 K (Hartree): -435.267109
Enthalpy at 298.15 K (Hartree): -435.266165
Free energy at 298.15 K (Hartree): -435.31431
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1709.93064955
Atomization energy at 298.15 K (kcal/mol): -1719.451843607
Atomization enthalpy at 298.15 K (kcal/mol): -1729.52775562
Atomization free energy at 298.15 K (kcal/mol): -1589.580070931