Molecule SMILES: OCC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.66179, 0.82091, 0.70601
Dipole moment mu (Debye): 3.2125
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1511.511
Zero-point vibrational energy (Hartree): 0.12134
Internal energy at 0 K (Hartree): -475.041019
Internal energy at 298.15 K (Hartree): -475.031169
Enthalpy at 298.15 K (Hartree): -475.030225
Free energy at 298.15 K (Hartree): -475.077503
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1586.1231238501
Atomization energy at 298.15 K (kcal/mol): -1594.162141649
Atomization enthalpy at 298.15 K (kcal/mol): -1603.052061652
Atomization free energy at 298.15 K (kcal/mol): -1478.998552424