Molecule SMILES: CC1=CC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.5812, 1.42753, 0.99988
Dipole moment mu (Debye): 5.1786
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1153.1436
Zero-point vibrational energy (Hartree): 0.111026
Internal energy at 0 K (Hartree): -420.643473
Internal energy at 298.15 K (Hartree): -420.635121
Enthalpy at 298.15 K (Hartree): -420.634176
Free energy at 298.15 K (Hartree): -420.67662
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1622.282074957
Atomization energy at 298.15 K (kcal/mol): -1630.3738035121
Atomization enthalpy at 298.15 K (kcal/mol): -1638.6701000011
Atomization free energy at 298.15 K (kcal/mol): -1520.3131174751