Molecule SMILES: OCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.63039, 1.97912, 1.41671
Dipole moment mu (Debye): 3.7924
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 913.4932
Zero-point vibrational energy (Hartree): 0.131134
Internal energy at 0 K (Hartree): -379.90329
Internal energy at 298.15 K (Hartree): -379.89533
Enthalpy at 298.15 K (Hartree): -379.894385
Free energy at 298.15 K (Hartree): -379.935679
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1527.9499020051
Atomization energy at 298.15 K (kcal/mol): -1537.1749118141
Atomization enthalpy at 298.15 K (kcal/mol): -1546.064831817
Atomization free energy at 298.15 K (kcal/mol): -1420.901259168