Molecule SMILES: OCCOCC(O)C#N
Rotational constants A, B, C (GHz): 2.77446, 0.86333, 0.6855
Dipole moment mu (Debye): 4.3308
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1592.5203
Zero-point vibrational energy (Hartree): 0.145339
Internal energy at 0 K (Hartree): -476.207099
Internal energy at 298.15 K (Hartree): -476.196774
Enthalpy at 298.15 K (Hartree): -476.195829
Free energy at 298.15 K (Hartree): -476.244064
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1689.9971986561
Atomization energy at 298.15 K (kcal/mol): -1699.515255168
Atomization enthalpy at 298.15 K (kcal/mol): -1709.590539672
Atomization free energy at 298.15 K (kcal/mol): -1569.803497287