Molecule SMILES: CCNC(COC)C#N
Rotational constants A, B, C (GHz): 2.12351, 1.00927, 0.78924
Dipole moment mu (Debye): 3.7337
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1554.0673
Zero-point vibrational energy (Hartree): 0.180828
Internal energy at 0 K (Hartree): -420.395094
Internal energy at 298.15 K (Hartree): -420.384085
Enthalpy at 298.15 K (Hartree): -420.383141
Free energy at 298.15 K (Hartree): -420.43258
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1932.028047465
Atomization energy at 298.15 K (kcal/mol): -1943.7831735621
Atomization enthalpy at 298.15 K (kcal/mol): -1955.63807359
Atomization free energy at 298.15 K (kcal/mol): -1792.308776052