Molecule SMILES: NCC(O)C#N
Rotational constants A, B, C (GHz): 7.3849, 2.26347, 1.83608
Dipole moment mu (Debye): 3.5369
Isotropic polarizability alpha (Bohr^3): 46.88
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 640.0746
Zero-point vibrational energy (Hartree): 0.096532
Internal energy at 0 K (Hartree): -302.545562
Internal energy at 298.15 K (Hartree): -302.538783
Enthalpy at 298.15 K (Hartree): -302.537839
Free energy at 298.15 K (Hartree): -302.575827
Heat capacity at 298.15 K (cal/mol K): 23.453
Atomization energy at 0 K (kcal/mol): -1111.511084263
Atomization energy at 298.15 K (kcal/mol): -1117.921716207
Atomization enthalpy at 298.15 K (kcal/mol): -1124.441534717
Atomization free energy at 298.15 K (kcal/mol): -1034.754810892