Molecule SMILES: CCC(C#N)C1CN1C
Rotational constants A, B, C (GHz): 2.34887, 1.14418, 0.8717
Dipole moment mu (Debye): 4.1335
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1410.4463
Zero-point vibrational energy (Hartree): 0.181336
Internal energy at 0 K (Hartree): -383.25706
Internal energy at 298.15 K (Hartree): -383.246913
Enthalpy at 298.15 K (Hartree): -383.245969
Free energy at 298.15 K (Hartree): -383.292568
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1982.0863229221
Atomization energy at 298.15 K (kcal/mol): -1994.3829892861
Atomization enthalpy at 298.15 K (kcal/mol): -2006.237889314
Atomization free energy at 298.15 K (kcal/mol): -1841.3818623791