Molecule SMILES: OCC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.41225, 1.35665, 0.93747
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1193.8684
Zero-point vibrational energy (Hartree): 0.111168
Internal energy at 0 K (Hartree): -453.937293
Internal energy at 298.15 K (Hartree): -453.928428
Enthalpy at 298.15 K (Hartree): -453.927484
Free energy at 298.15 K (Hartree): -453.971378
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1509.1058067351
Atomization energy at 298.15 K (kcal/mol): -1516.874368155
Atomization enthalpy at 298.15 K (kcal/mol): -1525.171292153
Atomization free energy at 298.15 K (kcal/mol): -1407.109238857