Molecule SMILES: CC(=O)CCOCC#N
Rotational constants A, B, C (GHz): 6.76345, 0.52365, 0.49194
Dipole moment mu (Debye): 3.3816
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 2122.7703
Zero-point vibrational energy (Hartree): 0.143883
Internal energy at 0 K (Hartree): -439.105177
Internal energy at 298.15 K (Hartree): -439.094612
Enthalpy at 298.15 K (Hartree): -439.093667
Free energy at 298.15 K (Hartree): -439.143147
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -1762.7160791211
Atomization energy at 298.15 K (kcal/mol): -1772.084160982
Atomization enthalpy at 298.15 K (kcal/mol): -1782.159445486
Atomization free energy at 298.15 K (kcal/mol): -1643.4090479691