Molecule SMILES: CC(C)C(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.04305, 1.25719, 1.17901
Dipole moment mu (Debye): 3.6191
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1239.0947
Zero-point vibrational energy (Hartree): 0.180886
Internal energy at 0 K (Hartree): -420.415117
Internal energy at 298.15 K (Hartree): -420.404355
Enthalpy at 298.15 K (Hartree): -420.403411
Free energy at 298.15 K (Hartree): -420.450277
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -1944.5926601721
Atomization energy at 298.15 K (kcal/mol): -1956.5027809921
Atomization enthalpy at 298.15 K (kcal/mol): -1968.3576810201
Atomization free energy at 298.15 K (kcal/mol): -1803.4138028251