Molecule SMILES: CNC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.67471, 1.2279, 0.99964
Dipole moment mu (Debye): 2.8302
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1258.1765
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -419.187347
Internal energy at 298.15 K (Hartree): -419.177921
Enthalpy at 298.15 K (Hartree): -419.176977
Free energy at 298.15 K (Hartree): -419.222284
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1802.007555156
Atomization energy at 298.15 K (kcal/mol): -1812.9789225121
Atomization enthalpy at 298.15 K (kcal/mol): -1823.64783053
Atomization free energy at 298.15 K (kcal/mol): -1674.059725074