Molecule SMILES: OCC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.13926, 1.19678, 0.83694
Dipole moment mu (Debye): 3.5066
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1345.2328
Zero-point vibrational energy (Hartree): 0.145292
Internal energy at 0 K (Hartree): -476.208277
Internal energy at 298.15 K (Hartree): -476.197773
Enthalpy at 298.15 K (Hartree): -476.196829
Free energy at 298.15 K (Hartree): -476.244274
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1690.7364042581
Atomization energy at 298.15 K (kcal/mol): -1700.142136659
Atomization enthalpy at 298.15 K (kcal/mol): -1710.218048672
Atomization free energy at 298.15 K (kcal/mol): -1569.9352741771