Molecule SMILES: CC(=O)NCC#N
Rotational constants A, B, C (GHz): 6.54396, 1.36072, 1.26328
Dipole moment mu (Debye): 3.9932
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 925.5742
Zero-point vibrational energy (Hartree): 0.100838
Internal energy at 0 K (Hartree): -340.682075
Internal energy at 298.15 K (Hartree): -340.674173
Enthalpy at 298.15 K (Hartree): -340.673229
Free energy at 298.15 K (Hartree): -340.715661
Heat capacity at 298.15 K (cal/mol K): 25.984
Atomization energy at 0 K (kcal/mol): -1293.326169432
Atomization energy at 298.15 K (kcal/mol): -1299.921289022
Atomization enthalpy at 298.15 K (kcal/mol): -1307.033476028
Atomization free energy at 298.15 K (kcal/mol): -1209.526735045