Molecule SMILES: NCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.18556, 2.78007, 1.76285
Dipole moment mu (Debye): 4.8568
Isotropic polarizability alpha (Bohr^3): 54.59
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 717.8868
Zero-point vibrational energy (Hartree): 0.101599
Internal energy at 0 K (Hartree): -340.610046
Internal energy at 298.15 K (Hartree): -340.602891
Enthalpy at 298.15 K (Hartree): -340.601946
Free energy at 298.15 K (Hartree): -340.641278
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1248.127323671
Atomization energy at 298.15 K (kcal/mol): -1255.191192484
Atomization enthalpy at 298.15 K (kcal/mol): -1262.302751981
Atomization free energy at 298.15 K (kcal/mol): -1162.850733098