Molecule SMILES: CCC(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.93965, 0.77366, 0.7111
Dipole moment mu (Debye): 3.8055
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.1035
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1486.0712
Zero-point vibrational energy (Hartree): 0.09339
Internal energy at 0 K (Hartree): -361.465748
Internal energy at 298.15 K (Hartree): -361.457183
Enthalpy at 298.15 K (Hartree): -361.456239
Free energy at 298.15 K (Hartree): -361.499873
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1402.6777702991
Atomization energy at 298.15 K (kcal/mol): -1408.85810644
Atomization enthalpy at 298.15 K (kcal/mol): -1415.969665937
Atomization free energy at 298.15 K (kcal/mol): -1317.083032663