Molecule SMILES: CC(C)(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.78034, 1.23672, 1.0513
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1189.9335
Zero-point vibrational energy (Hartree): 0.130541
Internal energy at 0 K (Hartree): -384.634482
Internal energy at 298.15 K (Hartree): -384.62418
Enthalpy at 298.15 K (Hartree): -384.623236
Free energy at 298.15 K (Hartree): -384.669657
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -1752.9733743871
Atomization energy at 298.15 K (kcal/mol): -1761.6191933891
Atomization enthalpy at 298.15 K (kcal/mol): -1771.102109397
Atomization free energy at 298.15 K (kcal/mol): -1639.162067057