Molecule SMILES: CC(C)(C#N)NCC#N
Rotational constants A, B, C (GHz): 3.31309, 0.96287, 0.91933
Dipole moment mu (Debye): 2.033
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1315.0349
Zero-point vibrational energy (Hartree): 0.146115
Internal energy at 0 K (Hartree): -398.143726
Internal energy at 298.15 K (Hartree): -398.133714
Enthalpy at 298.15 K (Hartree): -398.132769
Free energy at 298.15 K (Hartree): -398.179257
Heat capacity at 298.15 K (cal/mol K): 35.94
Atomization energy at 0 K (kcal/mol): -1762.7066664861
Atomization energy at 298.15 K (kcal/mol): -1772.4217608241
Atomization enthalpy at 298.15 K (kcal/mol): -1782.497045328
Atomization free energy at 298.15 K (kcal/mol): -1641.764974389