Molecule SMILES: NCC(NC=O)C#N
Rotational constants A, B, C (GHz): 2.68904, 1.58341, 1.11647
Dipole moment mu (Debye): 3.4987
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1039.009
Zero-point vibrational energy (Hartree): 0.118987
Internal energy at 0 K (Hartree): -396.00462
Internal energy at 298.15 K (Hartree): -395.995833
Enthalpy at 298.15 K (Hartree): -395.994889
Free energy at 298.15 K (Hartree): -396.03864
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1442.931217631
Atomization energy at 298.15 K (kcal/mol): -1450.748097244
Atomization enthalpy at 298.15 K (kcal/mol): -1459.045648751
Atomization free energy at 298.15 K (kcal/mol): -1343.28341594