Molecule SMILES: C(CCNC=O)CC#N
Rotational constants A, B, C (GHz): 5.5072, 0.50077, 0.48276
Dipole moment mu (Debye): 5.4516
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 2171.3042
Zero-point vibrational energy (Hartree): 0.158799
Internal energy at 0 K (Hartree): -419.254876
Internal energy at 298.15 K (Hartree): -419.244596
Enthalpy at 298.15 K (Hartree): -419.243652
Free energy at 298.15 K (Hartree): -419.292296
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1844.3826104171
Atomization energy at 298.15 K (kcal/mol): -1854.818085087
Atomization enthalpy at 298.15 K (kcal/mol): -1865.486993105
Atomization free energy at 298.15 K (kcal/mol): -1717.992885182