Molecule SMILES: OCC1OC1(CO)C#N
Rotational constants A, B, C (GHz): 2.62069, 1.04795, 0.84432
Dipole moment mu (Debye): 3.9684
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1343.8186
Zero-point vibrational energy (Hartree): 0.122011
Internal energy at 0 K (Hartree): -474.991143
Internal energy at 298.15 K (Hartree): -474.981566
Enthalpy at 298.15 K (Hartree): -474.980621
Free energy at 298.15 K (Hartree): -475.026388
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1554.8254849661
Atomization energy at 298.15 K (kcal/mol): -1563.035812722
Atomization enthalpy at 298.15 K (kcal/mol): -1571.925105216
Atomization free energy at 298.15 K (kcal/mol): -1446.923429889