Molecule SMILES: CC(=O)C(CC#N)C#N
Rotational constants A, B, C (GHz): 2.47387, 1.13883, 0.83116
Dipole moment mu (Debye): 4.417
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1323.0318
Zero-point vibrational energy (Hartree): 0.110071
Internal energy at 0 K (Hartree): -416.852883
Internal energy at 298.15 K (Hartree): -416.843275
Enthalpy at 298.15 K (Hartree): -416.84233
Free energy at 298.15 K (Hartree): -416.88878
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1592.8136248081
Atomization energy at 298.15 K (kcal/mol): -1600.1165745501
Atomization enthalpy at 298.15 K (kcal/mol): -1608.412871039
Atomization free energy at 298.15 K (kcal/mol): -1492.2101269101