Molecule SMILES: CC#Cc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.01833, 0.77632, 0.69059
Dipole moment mu (Debye): 4.9334
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1560.0876
Zero-point vibrational energy (Hartree): 0.100442
Internal energy at 0 K (Hartree): -436.722323
Internal energy at 298.15 K (Hartree): -436.713773
Enthalpy at 298.15 K (Hartree): -436.712829
Free energy at 298.15 K (Hartree): -436.75747
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1523.1569882631
Atomization energy at 298.15 K (kcal/mol): -1530.2352897831
Atomization enthalpy at 298.15 K (kcal/mol): -1537.939217776
Atomization free energy at 298.15 K (kcal/mol): -1428.8204227481