Molecule SMILES: C#CC1=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.50233, 1.2786, 0.94208
Dipole moment mu (Debye): 4.7451
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1144.7563
Zero-point vibrational energy (Hartree): 0.087584
Internal energy at 0 K (Hartree): -419.433844
Internal energy at 298.15 K (Hartree): -419.425969
Enthalpy at 298.15 K (Hartree): -419.425025
Free energy at 298.15 K (Hartree): -419.4666
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1491.0806107101
Atomization energy at 298.15 K (kcal/mol): -1497.69455557
Atomization enthalpy at 298.15 K (kcal/mol): -1504.805487558
Atomization free energy at 298.15 K (kcal/mol): -1402.2372589811