Molecule SMILES: CC(=O)CC#CC#N
Rotational constants A, B, C (GHz): 8.56442, 0.77939, 0.7207
Dipole moment mu (Debye): 6.8055
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1462.8207
Zero-point vibrational energy (Hartree): 0.092745
Internal energy at 0 K (Hartree): -361.470717
Internal energy at 298.15 K (Hartree): -361.461993
Enthalpy at 298.15 K (Hartree): -361.461049
Free energy at 298.15 K (Hartree): -361.506098
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1405.79586252
Atomization energy at 298.15 K (kcal/mol): -1411.87642473
Atomization enthalpy at 298.15 K (kcal/mol): -1418.987984227
Atomization free energy at 298.15 K (kcal/mol): -1320.989276188