Molecule SMILES: CC(=O)C(C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.69316, 1.54913, 1.32753
Dipole moment mu (Debye): 2.015
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1132.3987
Zero-point vibrational energy (Hartree): 0.129946
Internal energy at 0 K (Hartree): -384.637812
Internal energy at 298.15 K (Hartree): -384.627217
Enthalpy at 298.15 K (Hartree): -384.626273
Free energy at 298.15 K (Hartree): -384.674105
Heat capacity at 298.15 K (cal/mol K): 37.834
Atomization energy at 0 K (kcal/mol): -1755.062979357
Atomization energy at 298.15 K (kcal/mol): -1763.524938222
Atomization enthalpy at 298.15 K (kcal/mol): -1773.00785423
Atomization free energy at 298.15 K (kcal/mol): -1641.953227089