Molecule SMILES: OCC(O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.02162, 0.7402, 0.64859
Dipole moment mu (Debye): 3.706
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1640.6433
Zero-point vibrational energy (Hartree): 0.146115
Internal energy at 0 K (Hartree): -476.2198
Internal energy at 298.15 K (Hartree): -476.209983
Enthalpy at 298.15 K (Hartree): -476.209039
Free energy at 298.15 K (Hartree): -476.254953
Heat capacity at 298.15 K (cal/mol K): 35.502
Atomization energy at 0 K (kcal/mol): -1697.9671904651
Atomization energy at 298.15 K (kcal/mol): -1707.8040215491
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8799335621
Atomization free energy at 298.15 K (kcal/mol): -1576.636442788