Molecule SMILES: CC#CC#CC(=O)OC
Rotational constants A, B, C (GHz): 8.34423, 0.49053, 0.466
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 95.31
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 2295.1327
Zero-point vibrational energy (Hartree): 0.109571
Internal energy at 0 K (Hartree): -420.611863
Internal energy at 298.15 K (Hartree): -420.601571
Enthalpy at 298.15 K (Hartree): -420.600627
Free energy at 298.15 K (Hartree): -420.65067
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1602.4465154671
Atomization energy at 298.15 K (kcal/mol): -1609.320876562
Atomization enthalpy at 298.15 K (kcal/mol): -1617.61780056
Atomization free energy at 298.15 K (kcal/mol): -1504.029258925