Molecule SMILES: CNC(CCOC)C#N
Rotational constants A, B, C (GHz): 2.41579, 0.79794, 0.62273
Dipole moment mu (Debye): 5.4232
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1792.7048
Zero-point vibrational energy (Hartree): 0.180527
Internal energy at 0 K (Hartree): -420.389952
Internal energy at 298.15 K (Hartree): -420.378815
Enthalpy at 298.15 K (Hartree): -420.377871
Free energy at 298.15 K (Hartree): -420.427447
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -1928.801396187
Atomization energy at 298.15 K (kcal/mol): -1940.476201132
Atomization enthalpy at 298.15 K (kcal/mol): -1952.33110116
Atomization free energy at 298.15 K (kcal/mol): -1789.087772355