Molecule SMILES: NC(CO)C#N
Rotational constants A, B, C (GHz): 7.18808, 2.28721, 1.83758
Dipole moment mu (Debye): 4.5745
Isotropic polarizability alpha (Bohr^3): 46.66
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 634.7561
Zero-point vibrational energy (Hartree): 0.096396
Internal energy at 0 K (Hartree): -302.545112
Internal energy at 298.15 K (Hartree): -302.538187
Enthalpy at 298.15 K (Hartree): -302.537242
Free energy at 298.15 K (Hartree): -302.575574
Heat capacity at 298.15 K (cal/mol K): 23.603
Atomization energy at 0 K (kcal/mol): -1111.228705213
Atomization energy at 298.15 K (kcal/mol): -1117.547720843
Atomization enthalpy at 298.15 K (kcal/mol): -1124.066911844
Atomization free energy at 298.15 K (kcal/mol): -1034.596051115