Molecule SMILES: CCC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.69506, 1.62791, 1.30289
Dipole moment mu (Debye): 3.5812
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1020.0981
Zero-point vibrational energy (Hartree): 0.152715
Internal energy at 0 K (Hartree): -381.128118
Internal energy at 298.15 K (Hartree): -381.118624
Enthalpy at 298.15 K (Hartree): -381.11768
Free energy at 298.15 K (Hartree): -381.161866
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1668.688875543
Atomization energy at 298.15 K (kcal/mol): -1678.7283920341
Atomization enthalpy at 298.15 K (kcal/mol): -1688.804931556
Atomization free energy at 298.15 K (kcal/mol): -1549.122055665