Molecule SMILES: CCOCC(=O)C#N
Rotational constants A, B, C (GHz): 6.57887, 0.86356, 0.77445
Dipole moment mu (Debye): 4.1617
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1406.2859
Zero-point vibrational energy (Hartree): 0.115667
Internal energy at 0 K (Hartree): -399.805021
Internal energy at 298.15 K (Hartree): -399.795961
Enthalpy at 298.15 K (Hartree): -399.795016
Free energy at 298.15 K (Hartree): -399.839824
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1478.5561585791
Atomization energy at 298.15 K (kcal/mol): -1486.202355744
Atomization enthalpy at 298.15 K (kcal/mol): -1494.499279742
Atomization free energy at 298.15 K (kcal/mol): -1379.759886601