Molecule SMILES: CCNCC(OC)C#N
Rotational constants A, B, C (GHz): 3.14638, 0.73774, 0.62502
Dipole moment mu (Debye): 2.7397
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1839.7437
Zero-point vibrational energy (Hartree): 0.180716
Internal energy at 0 K (Hartree): -420.398165
Internal energy at 298.15 K (Hartree): -420.387163
Enthalpy at 298.15 K (Hartree): -420.386219
Free energy at 298.15 K (Hartree): -420.435403
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -1933.955127604
Atomization energy at 298.15 K (kcal/mol): -1945.714646264
Atomization enthalpy at 298.15 K (kcal/mol): -1957.569546292
Atomization free energy at 298.15 K (kcal/mol): -1794.080233959