Molecule SMILES: CC(=O)CCC#CC#C
Rotational constants A, B, C (GHz): 6.95224, 0.50082, 0.4712
Dipole moment mu (Debye): 2.4422
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 2214.0124
Zero-point vibrational energy (Hartree): 0.131598
Internal energy at 0 K (Hartree): -384.664284
Internal energy at 298.15 K (Hartree): -384.653871
Enthalpy at 298.15 K (Hartree): -384.652927
Free energy at 298.15 K (Hartree): -384.701461
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1771.6743976051
Atomization energy at 298.15 K (kcal/mol): -1780.250563108
Atomization enthalpy at 298.15 K (kcal/mol): -1789.733479116
Atomization free energy at 298.15 K (kcal/mol): -1659.119363293