Molecule SMILES: CC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.39025, 2.08156, 1.5197
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 52.44
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 759.8649
Zero-point vibrational energy (Hartree): 0.087782
Internal energy at 0 K (Hartree): -360.531172
Internal energy at 298.15 K (Hartree): -360.523616
Enthalpy at 298.15 K (Hartree): -360.522672
Free energy at 298.15 K (Hartree): -360.563033
Heat capacity at 298.15 K (cal/mol K): 25.743
Atomization energy at 0 K (kcal/mol): -1210.9041173001
Atomization energy at 298.15 K (kcal/mol): -1216.82780226
Atomization enthalpy at 298.15 K (kcal/mol): -1223.346993261
Atomization free energy at 298.15 K (kcal/mol): -1132.759794021