Molecule SMILES: Cc1c(oc(=O)o1)C#C
Rotational constants A, B, C (GHz): 2.89155, 1.37823, 0.93881
Dipole moment mu (Debye): 4.8744
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1155.4365
Zero-point vibrational energy (Hartree): 0.087341
Internal energy at 0 K (Hartree): -456.590556
Internal energy at 298.15 K (Hartree): -456.582543
Enthalpy at 298.15 K (Hartree): -456.581599
Free energy at 298.15 K (Hartree): -456.623263
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1452.7429483551
Atomization energy at 298.15 K (kcal/mol): -1459.2696694641
Atomization enthalpy at 298.15 K (kcal/mol): -1466.3806014521
Atomization free energy at 298.15 K (kcal/mol): -1363.612825013