Molecule SMILES: c1c(nc[nH]1)C#CC=O
Rotational constants A, B, C (GHz): 7.96232, 0.66894, 0.6171
Dipole moment mu (Debye): 6.6096
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1660.5725
Zero-point vibrational energy (Hartree): 0.090358
Internal energy at 0 K (Hartree): -415.62549
Internal energy at 298.15 K (Hartree): -415.617693
Enthalpy at 298.15 K (Hartree): -415.616749
Free energy at 298.15 K (Hartree): -415.659018
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1450.4650906851
Atomization energy at 298.15 K (kcal/mol): -1457.1273537381
Atomization enthalpy at 298.15 K (kcal/mol): -1464.238285726
Atomization free energy at 298.15 K (kcal/mol): -1361.745985738