Molecule SMILES: C#Cc1cnc(nn1)O
Rotational constants A, B, C (GHz): 6.12791, 1.06781, 0.90935
Dipole moment mu (Debye): 3.666
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1165.4772
Zero-point vibrational energy (Hartree): 0.077793
Internal energy at 0 K (Hartree): -431.649992
Internal energy at 298.15 K (Hartree): -431.642869
Enthalpy at 298.15 K (Hartree): -431.641925
Free energy at 298.15 K (Hartree): -431.681733
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1317.236144859
Atomization energy at 298.15 K (kcal/mol): -1323.432168725
Atomization enthalpy at 298.15 K (kcal/mol): -1329.950104708
Atomization free energy at 298.15 K (kcal/mol): -1233.7730552961