Molecule SMILES: OC1C(O)C1OCC#N
Rotational constants A, B, C (GHz): 3.25884, 0.9422, 0.90519
Dipole moment mu (Debye): 3.9775
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1312.0296
Zero-point vibrational energy (Hartree): 0.122615
Internal energy at 0 K (Hartree): -474.981839
Internal energy at 298.15 K (Hartree): -474.972872
Enthalpy at 298.15 K (Hartree): -474.971927
Free energy at 298.15 K (Hartree): -475.01625
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1548.9871412301
Atomization energy at 298.15 K (kcal/mol): -1557.580249476
Atomization enthalpy at 298.15 K (kcal/mol): -1566.46954197
Atomization free energy at 298.15 K (kcal/mol): -1440.561743647