Molecule SMILES: CC(=N)NC(=O)CC#N
Rotational constants A, B, C (GHz): 5.2672, 0.76248, 0.67172
Dipole moment mu (Debye): 6.7218
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1591.3164
Zero-point vibrational energy (Hartree): 0.122997
Internal energy at 0 K (Hartree): -434.119758
Internal energy at 298.15 K (Hartree): -434.110073
Enthalpy at 298.15 K (Hartree): -434.109129
Free energy at 298.15 K (Hartree): -434.157232
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1611.333297925
Atomization energy at 298.15 K (kcal/mol): -1619.475854709
Atomization enthalpy at 298.15 K (kcal/mol): -1628.365774712
Atomization free energy at 298.15 K (kcal/mol): -1504.725793915