Molecule SMILES: CC(O)(CC=O)C#N
Rotational constants A, B, C (GHz): 3.77048, 1.22065, 1.15481
Dipole moment mu (Debye): 1.6916
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1053.403
Zero-point vibrational energy (Hartree): 0.115293
Internal energy at 0 K (Hartree): -399.816144
Internal energy at 298.15 K (Hartree): -399.807157
Enthalpy at 298.15 K (Hartree): -399.806213
Free energy at 298.15 K (Hartree): -399.849983
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1485.5359411861
Atomization energy at 298.15 K (kcal/mol): -1493.227946508
Atomization enthalpy at 298.15 K (kcal/mol): -1501.525498015
Atomization free energy at 298.15 K (kcal/mol): -1386.134750532