Molecule SMILES: CC#CC#CC(=O)CO
Rotational constants A, B, C (GHz): 7.4781, 0.47787, 0.4517
Dipole moment mu (Debye): 5.3124
Isotropic polarizability alpha (Bohr^3): 94.83
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 2325.3982
Zero-point vibrational energy (Hartree): 0.10868
Internal energy at 0 K (Hartree): -420.586549
Internal energy at 298.15 K (Hartree): -420.576052
Enthalpy at 298.15 K (Hartree): -420.575108
Free energy at 298.15 K (Hartree): -420.625566
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -1586.5617526411
Atomization energy at 298.15 K (kcal/mol): -1593.3074743911
Atomization enthalpy at 298.15 K (kcal/mol): -1601.604398389
Atomization free energy at 298.15 K (kcal/mol): -1488.2762729891