Molecule SMILES: Cc1c(oc(=O)[nH]1)C#C
Rotational constants A, B, C (GHz): 2.85807, 1.3595, 0.92661
Dipole moment mu (Debye): 5.1116
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1180.6566
Zero-point vibrational energy (Hartree): 0.09985
Internal energy at 0 K (Hartree): -436.719711
Internal energy at 298.15 K (Hartree): -436.711389
Enthalpy at 298.15 K (Hartree): -436.710444
Free energy at 298.15 K (Hartree): -436.752572
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1521.5179347551
Atomization energy at 298.15 K (kcal/mol): -1528.739308327
Atomization enthalpy at 298.15 K (kcal/mol): -1536.442608811
Atomization free energy at 298.15 K (kcal/mol): -1425.746883666