Molecule SMILES: OCC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.94881, 1.0784, 0.99592
Dipole moment mu (Debye): 4.4859
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1217.2064
Zero-point vibrational energy (Hartree): 0.122517
Internal energy at 0 K (Hartree): -474.99548
Internal energy at 298.15 K (Hartree): -474.986172
Enthalpy at 298.15 K (Hartree): -474.985227
Free energy at 298.15 K (Hartree): -475.029546
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1557.5469914991
Atomization energy at 298.15 K (kcal/mol): -1565.926119176
Atomization enthalpy at 298.15 K (kcal/mol): -1574.81541167
Atomization free energy at 298.15 K (kcal/mol): -1448.905103311