Molecule SMILES: CC#CC(O)C=O
Rotational constants A, B, C (GHz): 5.94279, 1.31105, 1.15698
Dipole moment mu (Debye): 2.7775
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1001.7488
Zero-point vibrational energy (Hartree): 0.098575
Internal energy at 0 K (Hartree): -344.431605
Internal energy at 298.15 K (Hartree): -344.423381
Enthalpy at 298.15 K (Hartree): -344.422437
Free energy at 298.15 K (Hartree): -344.466028
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1297.029100041
Atomization energy at 298.15 K (kcal/mol): -1303.4227892421
Atomization enthalpy at 298.15 K (kcal/mol): -1310.534976248
Atomization free energy at 298.15 K (kcal/mol): -1214.115080853