Molecule SMILES: C1CN1CCC#N
Rotational constants A, B, C (GHz): 10.6876, 1.14092, 1.10543
Dipole moment mu (Debye): 4.0252
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1031.5211
Zero-point vibrational energy (Hartree): 0.125349
Internal energy at 0 K (Hartree): -304.681399
Internal energy at 298.15 K (Hartree): -304.674166
Enthalpy at 298.15 K (Hartree): -304.673222
Free energy at 298.15 K (Hartree): -304.713225
Heat capacity at 298.15 K (cal/mol K): 25.306
Atomization energy at 0 K (kcal/mol): -1429.235206197
Atomization energy at 298.15 K (kcal/mol): -1438.027862305
Atomization enthalpy at 298.15 K (kcal/mol): -1446.326041321
Atomization free energy at 298.15 K (kcal/mol): -1331.21641787