Molecule SMILES: c1c(n[nH]n1)C#CC=O
Rotational constants A, B, C (GHz): 8.38854, 0.66536, 0.61647
Dipole moment mu (Debye): 3.7914
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1639.8277
Zero-point vibrational energy (Hartree): 0.078878
Internal energy at 0 K (Hartree): -431.645433
Internal energy at 298.15 K (Hartree): -431.637805
Enthalpy at 298.15 K (Hartree): -431.63686
Free energy at 298.15 K (Hartree): -431.679036
Heat capacity at 298.15 K (cal/mol K): 25.756
Atomization energy at 0 K (kcal/mol): -1314.3753313281
Atomization energy at 298.15 K (kcal/mol): -1320.2544631491
Atomization enthalpy at 298.15 K (kcal/mol): -1326.771771623
Atomization free energy at 298.15 K (kcal/mol): -1232.0806635231