Molecule SMILES: c1c(con1)C#CC=O
Rotational constants A, B, C (GHz): 8.11467, 0.65034, 0.60208
Dipole moment mu (Debye): 1.3279
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1669.5506
Zero-point vibrational energy (Hartree): 0.077093
Internal energy at 0 K (Hartree): -435.454833
Internal energy at 298.15 K (Hartree): -435.44714
Enthalpy at 298.15 K (Hartree): -435.446196
Free energy at 298.15 K (Hartree): -435.488472
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1355.6472257671
Atomization energy at 298.15 K (kcal/mol): -1361.486197012
Atomization enthalpy at 298.15 K (kcal/mol): -1368.004132995
Atomization free energy at 298.15 K (kcal/mol): -1273.7353384521