Molecule SMILES: CCOCC(O)CC#N
Rotational constants A, B, C (GHz): 6.09744, 0.58211, 0.55454
Dipole moment mu (Debye): 6.1658
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1984.2319
Zero-point vibrational energy (Hartree): 0.168544
Internal energy at 0 K (Hartree): -440.294001
Internal energy at 298.15 K (Hartree): -440.28335
Enthalpy at 298.15 K (Hartree): -440.282406
Free energy at 298.15 K (Hartree): -440.33097
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -1880.8622186231
Atomization energy at 298.15 K (kcal/mol): -1891.9534401981
Atomization enthalpy at 298.15 K (kcal/mol): -1903.215344221
Atomization free energy at 298.15 K (kcal/mol): -1747.5560891901