Molecule SMILES: CCOCC(O)C#N
Rotational constants A, B, C (GHz): 3.29954, 1.12254, 0.93921
Dipole moment mu (Debye): 4.0177
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1257.2296
Zero-point vibrational energy (Hartree): 0.139926
Internal energy at 0 K (Hartree): -400.994113
Internal energy at 298.15 K (Hartree): -400.984635
Enthalpy at 298.15 K (Hartree): -400.983691
Free energy at 298.15 K (Hartree): -401.029602
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1596.8704704931
Atomization energy at 298.15 K (kcal/mol): -1606.031474384
Atomization enthalpy at 298.15 K (kcal/mol): -1615.515017901
Atomization free energy at 298.15 K (kcal/mol): -1485.133707917