Molecule SMILES: CCCOC(CO)C#N
Rotational constants A, B, C (GHz): 2.55406, 0.8345, 0.69555
Dipole moment mu (Debye): 4.3156
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1685.559
Zero-point vibrational energy (Hartree): 0.168697
Internal energy at 0 K (Hartree): -440.287085
Internal energy at 298.15 K (Hartree): -440.276399
Enthalpy at 298.15 K (Hartree): -440.275454
Free energy at 298.15 K (Hartree): -440.324054
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -1876.5223663791
Atomization energy at 298.15 K (kcal/mol): -1887.5916251391
Atomization enthalpy at 298.15 K (kcal/mol): -1898.8529016531
Atomization free energy at 298.15 K (kcal/mol): -1743.216236946