Molecule SMILES: CN(C=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.70472, 0.85205, 0.72795
Dipole moment mu (Debye): 4.5814
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1440.2366
Zero-point vibrational energy (Hartree): 0.110894
Internal energy at 0 K (Hartree): -454.00456
Internal energy at 298.15 K (Hartree): -453.995223
Enthalpy at 298.15 K (Hartree): -453.994279
Free energy at 298.15 K (Hartree): -454.039786
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1551.3164546381
Atomization energy at 298.15 K (kcal/mol): -1558.78883181
Atomization enthalpy at 298.15 K (kcal/mol): -1567.085755808
Atomization free energy at 298.15 K (kcal/mol): -1450.035874529