Molecule SMILES: CC(C#N)N1CC1
Rotational constants A, B, C (GHz): 4.37856, 2.11111, 1.5216
Dipole moment mu (Debye): 4.2945
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 799.3726
Zero-point vibrational energy (Hartree): 0.12467
Internal energy at 0 K (Hartree): -304.67974
Internal energy at 298.15 K (Hartree): -304.672433
Enthalpy at 298.15 K (Hartree): -304.671489
Free energy at 298.15 K (Hartree): -304.711129
Heat capacity at 298.15 K (cal/mol K): 26.125
Atomization energy at 0 K (kcal/mol): -1428.194168766
Atomization energy at 298.15 K (kcal/mol): -1436.940389208
Atomization enthalpy at 298.15 K (kcal/mol): -1445.238568224
Atomization free energy at 298.15 K (kcal/mol): -1329.9011590061