Molecule SMILES: CNCC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.52947, 1.00877, 0.86424
Dipole moment mu (Debye): 3.8138
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1431.4376
Zero-point vibrational energy (Hartree): 0.169665
Internal energy at 0 K (Hartree): -436.450742
Internal energy at 298.15 K (Hartree): -436.439839
Enthalpy at 298.15 K (Hartree): -436.438895
Free energy at 298.15 K (Hartree): -436.486939
Heat capacity at 298.15 K (cal/mol K): 38.613
Atomization energy at 0 K (kcal/mol): -1818.343496953
Atomization energy at 298.15 K (kcal/mol): -1829.275958751
Atomization enthalpy at 298.15 K (kcal/mol): -1840.537862774
Atomization free energy at 298.15 K (kcal/mol): -1684.192740406