Molecule SMILES: c1nc(no1)C#CC=O
Rotational constants A, B, C (GHz): 8.47185, 0.67619, 0.62621
Dipole moment mu (Debye): 3.8978
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1603.9641
Zero-point vibrational energy (Hartree): 0.065394
Internal energy at 0 K (Hartree): -451.510215
Internal energy at 298.15 K (Hartree): -451.502644
Enthalpy at 298.15 K (Hartree): -451.5017
Free energy at 298.15 K (Hartree): -451.544117
Heat capacity at 298.15 K (cal/mol K): 24.99
Atomization energy at 0 K (kcal/mol): -1241.7957578611
Atomization energy at 298.15 K (kcal/mol): -1246.822104951
Atomization enthalpy at 298.15 K (kcal/mol): -1252.747044929
Atomization free energy at 298.15 K (kcal/mol): -1166.4262793801