Molecule SMILES: C#Cc1cnc(=O)on1
Rotational constants A, B, C (GHz): 5.93218, 1.08218, 0.91522
Dipole moment mu (Debye): 5.3902
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.1218
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1143.4459
Zero-point vibrational energy (Hartree): 0.064336
Internal energy at 0 K (Hartree): -451.497655
Internal energy at 298.15 K (Hartree): -451.490386
Enthalpy at 298.15 K (Hartree): -451.489442
Free energy at 298.15 K (Hartree): -451.530193
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1233.9142448211
Atomization energy at 298.15 K (kcal/mol): -1239.1300996291
Atomization enthalpy at 298.15 K (kcal/mol): -1245.055039607
Atomization free energy at 298.15 K (kcal/mol): -1157.688844064