Molecule SMILES: C#CC(=O)CCCO
Rotational constants A, B, C (GHz): 6.47681, 0.78674, 0.71072
Dipole moment mu (Debye): 4.038
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1500.3671
Zero-point vibrational energy (Hartree): 0.126978
Internal energy at 0 K (Hartree): -383.713153
Internal energy at 298.15 K (Hartree): -383.703738
Enthalpy at 298.15 K (Hartree): -383.702794
Free energy at 298.15 K (Hartree): -383.748292
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1569.512333111
Atomization energy at 298.15 K (kcal/mol): -1577.8249448341
Atomization enthalpy at 298.15 K (kcal/mol): -1586.715492346
Atomization free energy at 298.15 K (kcal/mol): -1464.5495301901