Molecule SMILES: C#Cc1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.30843, 1.59385, 0.94286
Dipole moment mu (Debye): 6.626
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1136.6943
Zero-point vibrational energy (Hartree): 0.089556
Internal energy at 0 K (Hartree): -415.625882
Internal energy at 298.15 K (Hartree): -415.618206
Enthalpy at 298.15 K (Hartree): -415.617262
Free energy at 298.15 K (Hartree): -415.658333
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1450.711074213
Atomization energy at 298.15 K (kcal/mol): -1457.449265855
Atomization enthalpy at 298.15 K (kcal/mol): -1464.560197843
Atomization free energy at 298.15 K (kcal/mol): -1361.316142073