Molecule SMILES: C#Cc1ccnc(c1)O
Rotational constants A, B, C (GHz): 3.69779, 1.19897, 0.9054
Dipole moment mu (Debye): 0.9106
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1193.6543
Zero-point vibrational energy (Hartree): 0.102294
Internal energy at 0 K (Hartree): -399.590205
Internal energy at 298.15 K (Hartree): -399.582899
Enthalpy at 298.15 K (Hartree): -399.581954
Free energy at 298.15 K (Hartree): -399.621929
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1576.9276069641
Atomization energy at 298.15 K (kcal/mol): -1584.787157189
Atomization enthalpy at 298.15 K (kcal/mol): -1592.490457673
Atomization free energy at 298.15 K (kcal/mol): -1480.6991018141