Molecule SMILES: CC(C#N)N1CCN=C1
Rotational constants A, B, C (GHz): 3.2423, 1.118, 0.98164
Dipole moment mu (Debye): 4.5832
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1244.8766
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -398.146395
Internal energy at 298.15 K (Hartree): -398.137565
Enthalpy at 298.15 K (Hartree): -398.136621
Free energy at 298.15 K (Hartree): -398.180628
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1764.381488007
Atomization energy at 298.15 K (kcal/mol): -1774.838297983
Atomization enthalpy at 298.15 K (kcal/mol): -1784.914209996
Atomization free energy at 298.15 K (kcal/mol): -1642.6252892281