Molecule SMILES: CCNC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.09104, 1.0582, 0.74174
Dipole moment mu (Debye): 3.0813
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1613.9216
Zero-point vibrational energy (Hartree): 0.204098
Internal energy at 0 K (Hartree): -384.48947
Internal energy at 298.15 K (Hartree): -384.478223
Enthalpy at 298.15 K (Hartree): -384.477278
Free energy at 298.15 K (Hartree): -384.526288
Heat capacity at 298.15 K (cal/mol K): 40.074
Atomization energy at 0 K (kcal/mol): -2127.583069698
Atomization energy at 298.15 K (kcal/mol): -2140.9665816501
Atomization enthalpy at 298.15 K (kcal/mol): -2154.006846179
Atomization free energy at 298.15 K (kcal/mol): -1974.329684173