Molecule SMILES: NC(CO)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.70585, 1.13315, 0.96684
Dipole moment mu (Debye): 5.7901
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1228.4598
Zero-point vibrational energy (Hartree): 0.123119
Internal energy at 0 K (Hartree): -434.073624
Internal energy at 298.15 K (Hartree): -434.063853
Enthalpy at 298.15 K (Hartree): -434.062909
Free energy at 298.15 K (Hartree): -434.108451
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1582.383797719
Atomization energy at 298.15 K (kcal/mol): -1590.472388729
Atomization enthalpy at 298.15 K (kcal/mol): -1599.362308732
Atomization free energy at 298.15 K (kcal/mol): -1474.115277386