Molecule SMILES: NCC(O)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.70614, 1.16069, 0.97464
Dipole moment mu (Debye): 7.6276
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1225.3124
Zero-point vibrational energy (Hartree): 0.123514
Internal energy at 0 K (Hartree): -434.0804
Internal energy at 298.15 K (Hartree): -434.070855
Enthalpy at 298.15 K (Hartree): -434.069911
Free energy at 298.15 K (Hartree): -434.11502
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1586.635798703
Atomization energy at 298.15 K (kcal/mol): -1594.866206747
Atomization enthalpy at 298.15 K (kcal/mol): -1603.75612675
Atomization free energy at 298.15 K (kcal/mol): -1478.237384007