Molecule SMILES: O=C1OCC1OCC#N
Rotational constants A, B, C (GHz): 4.0486, 0.86987, 0.76131
Dipole moment mu (Debye): 4.0855
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1398.3306
Zero-point vibrational energy (Hartree): 0.099938
Internal energy at 0 K (Hartree): -473.830709
Internal energy at 298.15 K (Hartree): -473.822328
Enthalpy at 298.15 K (Hartree): -473.821384
Free energy at 298.15 K (Hartree): -473.865259
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1454.4943259741
Atomization energy at 298.15 K (kcal/mol): -1461.6780490061
Atomization enthalpy at 298.15 K (kcal/mol): -1469.3819769991
Atomization free energy at 298.15 K (kcal/mol): -1359.527113914