Molecule SMILES: CCN(CCO)CC#N
Rotational constants A, B, C (GHz): 3.00083, 0.88081, 0.7633
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1523.74
Zero-point vibrational energy (Hartree): 0.180959
Internal energy at 0 K (Hartree): -420.392948
Internal energy at 298.15 K (Hartree): -420.382256
Enthalpy at 298.15 K (Hartree): -420.381312
Free energy at 298.15 K (Hartree): -420.429286
Heat capacity at 298.15 K (cal/mol K): 37.824
Atomization energy at 0 K (kcal/mol): -1930.681413151
Atomization energy at 298.15 K (kcal/mol): -1942.635459601
Atomization enthalpy at 298.15 K (kcal/mol): -1954.490359629
Atomization free energy at 298.15 K (kcal/mol): -1790.241761406