Molecule SMILES: NC(CO)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.35151, 1.28422, 1.13452
Dipole moment mu (Debye): 3.6843
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1187.445
Zero-point vibrational energy (Hartree): 0.158696
Internal energy at 0 K (Hartree): -419.191656
Internal energy at 298.15 K (Hartree): -419.181918
Enthalpy at 298.15 K (Hartree): -419.180973
Free energy at 298.15 K (Hartree): -419.226162
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -1804.711491437
Atomization energy at 298.15 K (kcal/mol): -1815.487075985
Atomization enthalpy at 298.15 K (kcal/mol): -1826.155356494
Atomization free energy at 298.15 K (kcal/mol): -1676.493204976