Molecule SMILES: CCC(O)CCC#CC
Rotational constants A, B, C (GHz): 5.44599, 0.49286, 0.46956
Dipole moment mu (Debye): 1.5022
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 2411.1731
Zero-point vibrational energy (Hartree): 0.202396
Internal energy at 0 K (Hartree): -388.278227
Internal energy at 298.15 K (Hartree): -388.266324
Enthalpy at 298.15 K (Hartree): -388.26538
Free energy at 298.15 K (Hartree): -388.317817
Heat capacity at 298.15 K (cal/mol K): 41.008
Atomization energy at 0 K (kcal/mol): -2155.9012958501
Atomization energy at 298.15 K (kcal/mol): -2168.873789407
Atomization enthalpy at 298.15 K (kcal/mol): -2181.914681445
Atomization free energy at 298.15 K (kcal/mol): -2004.747555439