Molecule SMILES: O=CC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.945, 1.13146, 1.0196
Dipole moment mu (Debye): 3.3232
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.1249
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1146.9483
Zero-point vibrational energy (Hartree): 0.074553
Internal energy at 0 K (Hartree): -472.608138
Internal energy at 298.15 K (Hartree): -472.599753
Enthalpy at 298.15 K (Hartree): -472.598809
Free energy at 298.15 K (Hartree): -472.642495
Heat capacity at 298.15 K (cal/mol K): 28.15
Atomization energy at 0 K (kcal/mol): -1315.1716402491
Atomization energy at 298.15 K (kcal/mol): -1320.575747757
Atomization enthalpy at 298.15 K (kcal/mol): -1327.0936837401
Atomization free energy at 298.15 K (kcal/mol): -1233.454280724