Molecule SMILES: NC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.95642, 1.85092, 1.43205
Dipole moment mu (Debye): 2.6401
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 908.8842
Zero-point vibrational energy (Hartree): 0.13157
Internal energy at 0 K (Hartree): -379.905476
Internal energy at 298.15 K (Hartree): -379.897481
Enthalpy at 298.15 K (Hartree): -379.896536
Free energy at 298.15 K (Hartree): -379.938329
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1529.321636679
Atomization energy at 298.15 K (kcal/mol): -1538.524683673
Atomization enthalpy at 298.15 K (kcal/mol): -1547.414603676
Atomization free energy at 298.15 K (kcal/mol): -1422.564158018