Molecule SMILES: CN(CCO)CC#N
Rotational constants A, B, C (GHz): 3.22729, 1.18527, 1.03347
Dipole moment mu (Debye): 4.0183
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1180.7692
Zero-point vibrational energy (Hartree): 0.153058
Internal energy at 0 K (Hartree): -381.109981
Internal energy at 298.15 K (Hartree): -381.100893
Enthalpy at 298.15 K (Hartree): -381.099949
Free energy at 298.15 K (Hartree): -381.144259
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1657.30774481
Atomization energy at 298.15 K (kcal/mol): -1667.602029955
Atomization enthalpy at 298.15 K (kcal/mol): -1677.678569477
Atomization free energy at 298.15 K (kcal/mol): -1538.073504702