Molecule SMILES: OCC(O)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.0582, 1.20893, 0.89452
Dipole moment mu (Debye): 3.5776
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1292.7804
Zero-point vibrational energy (Hartree): 0.121268
Internal energy at 0 K (Hartree): -475.028016
Internal energy at 298.15 K (Hartree): -475.018025
Enthalpy at 298.15 K (Hartree): -475.017081
Free energy at 298.15 K (Hartree): -475.063963
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1577.9636243231
Atomization energy at 298.15 K (kcal/mol): -1585.9141633531
Atomization enthalpy at 298.15 K (kcal/mol): -1594.8040833561
Atomization free energy at 298.15 K (kcal/mol): -1470.502080564