Molecule SMILES: CC#CC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.04065, 1.09587, 0.88245
Dipole moment mu (Debye): 2.5624
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1415.5332
Zero-point vibrational energy (Hartree): 0.130437
Internal energy at 0 K (Hartree): -384.638442
Internal energy at 298.15 K (Hartree): -384.62752
Enthalpy at 298.15 K (Hartree): -384.626576
Free energy at 298.15 K (Hartree): -384.677545
Heat capacity at 298.15 K (cal/mol K): 37.141
Atomization energy at 0 K (kcal/mol): -1755.4583100271
Atomization energy at 298.15 K (kcal/mol): -1763.7150734491
Atomization enthalpy at 298.15 K (kcal/mol): -1773.197989457
Atomization free energy at 298.15 K (kcal/mol): -1644.1118580491