Molecule SMILES: c1c(non1)C#CC=O
Rotational constants A, B, C (GHz): 8.41318, 0.66153, 0.61331
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1628.4855
Zero-point vibrational energy (Hartree): 0.064808
Internal energy at 0 K (Hartree): -451.472389
Internal energy at 298.15 K (Hartree): -451.464793
Enthalpy at 298.15 K (Hartree): -451.463849
Free energy at 298.15 K (Hartree): -451.506251
Heat capacity at 298.15 K (cal/mol K): 25.262
Atomization energy at 0 K (kcal/mol): -1218.0596024271
Atomization energy at 298.15 K (kcal/mol): -1223.070261792
Atomization enthalpy at 298.15 K (kcal/mol): -1228.99520177
Atomization free energy at 298.15 K (kcal/mol): -1142.6650235861