Molecule SMILES: CC(N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.52794, 1.93006, 1.5756
Dipole moment mu (Debye): 2.4886
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 907.9181
Zero-point vibrational energy (Hartree): 0.142315
Internal energy at 0 K (Hartree): -360.022822
Internal energy at 298.15 K (Hartree): -360.014268
Enthalpy at 298.15 K (Hartree): -360.013324
Free energy at 298.15 K (Hartree): -360.055466
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1590.686369298
Atomization energy at 298.15 K (kcal/mol): -1600.427191505
Atomization enthalpy at 298.15 K (kcal/mol): -1609.910735022
Atomization free energy at 298.15 K (kcal/mol): -1477.060177123