Molecule SMILES: CC(N)C(C#N)N1CC1
Rotational constants A, B, C (GHz): 1.95316, 1.53231, 0.90679
Dipole moment mu (Debye): 4.292
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1300.0386
Zero-point vibrational energy (Hartree): 0.170106
Internal energy at 0 K (Hartree): -399.29993
Internal energy at 298.15 K (Hartree): -399.289982
Enthalpy at 298.15 K (Hartree): -399.289038
Free energy at 298.15 K (Hartree): -399.334985
Heat capacity at 298.15 K (cal/mol K): 36.228
Atomization energy at 0 K (kcal/mol): -1860.383462408
Atomization energy at 298.15 K (kcal/mol): -1871.91582281
Atomization enthalpy at 298.15 K (kcal/mol): -1883.177726833
Atomization free energy at 298.15 K (kcal/mol): -1725.7721142551