Molecule SMILES: CC1=CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.23306, 1.20807, 0.97356
Dipole moment mu (Debye): 4.2934
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1197.128
Zero-point vibrational energy (Hartree): 0.110996
Internal energy at 0 K (Hartree): -420.642788
Internal energy at 298.15 K (Hartree): -420.634352
Enthalpy at 298.15 K (Hartree): -420.633408
Free energy at 298.15 K (Hartree): -420.676168
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1621.8522312921
Atomization energy at 298.15 K (kcal/mol): -1629.891249091
Atomization enthalpy at 298.15 K (kcal/mol): -1638.188173089
Atomization free energy at 298.15 K (kcal/mol): -1520.029483407