Molecule SMILES: CNC(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.57443, 1.06623, 0.80281
Dipole moment mu (Debye): 4.929
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1395.5973
Zero-point vibrational energy (Hartree): 0.147402
Internal energy at 0 K (Hartree): -435.289362
Internal energy at 298.15 K (Hartree): -435.279444
Enthalpy at 298.15 K (Hartree): -435.2785
Free energy at 298.15 K (Hartree): -435.325024
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1717.418714447
Atomization energy at 298.15 K (kcal/mol): -1727.192167122
Atomization enthalpy at 298.15 K (kcal/mol): -1737.268079135
Atomization free energy at 298.15 K (kcal/mol): -1596.303202357