Molecule SMILES: CC#CC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.39211, 0.82601, 0.63241
Dipole moment mu (Debye): 2.9212
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1728.397
Zero-point vibrational energy (Hartree): 0.131028
Internal energy at 0 K (Hartree): -384.635375
Internal energy at 298.15 K (Hartree): -384.624593
Enthalpy at 298.15 K (Hartree): -384.623649
Free energy at 298.15 K (Hartree): -384.674061
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -1753.5337399241
Atomization energy at 298.15 K (kcal/mol): -1761.8783546061
Atomization enthalpy at 298.15 K (kcal/mol): -1771.361270614
Atomization free energy at 298.15 K (kcal/mol): -1641.9256166931