Molecule SMILES: O=C1C=CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.09821, 1.36109, 1.03657
Dipole moment mu (Debye): 4.646
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.137
Electronic spatial extent r2 (Bohr^2): 1089.6457
Zero-point vibrational energy (Hartree): 0.087706
Internal energy at 0 K (Hartree): -419.42151
Internal energy at 298.15 K (Hartree): -419.41367
Enthalpy at 298.15 K (Hartree): -419.412726
Free energy at 298.15 K (Hartree): -419.454515
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1483.3409147041
Atomization energy at 298.15 K (kcal/mol): -1489.9768223791
Atomization enthalpy at 298.15 K (kcal/mol): -1497.087754367
Atomization free energy at 298.15 K (kcal/mol): -1394.6538127161