Molecule SMILES: OCC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.41251, 0.72006, 0.70224
Dipole moment mu (Debye): 2.1428
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1576.4431
Zero-point vibrational energy (Hartree): 0.121167
Internal energy at 0 K (Hartree): -475.037407
Internal energy at 298.15 K (Hartree): -475.027533
Enthalpy at 298.15 K (Hartree): -475.026588
Free energy at 298.15 K (Hartree): -475.073574
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1583.8565613421
Atomization energy at 298.15 K (kcal/mol): -1591.880518925
Atomization enthalpy at 298.15 K (kcal/mol): -1600.769811419
Atomization free energy at 298.15 K (kcal/mol): -1476.533069563