Molecule SMILES: C#Cc1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 3.09565, 1.52427, 1.02136
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1064.6733
Zero-point vibrational energy (Hartree): 0.090879
Internal energy at 0 K (Hartree): -415.644929
Internal energy at 298.15 K (Hartree): -415.637675
Enthalpy at 298.15 K (Hartree): -415.636731
Free energy at 298.15 K (Hartree): -415.676744
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1462.663238136
Atomization energy at 298.15 K (kcal/mol): -1469.666238576
Atomization enthalpy at 298.15 K (kcal/mol): -1476.777170564
Atomization free energy at 298.15 K (kcal/mol): -1372.869210272