Molecule SMILES: CC#Cc1cnc(o1)C
Rotational constants A, B, C (GHz): 5.78067, 0.77021, 0.68547
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1632.9119
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -400.776172
Internal energy at 298.15 K (Hartree): -400.767024
Enthalpy at 298.15 K (Hartree): -400.76608
Free energy at 298.15 K (Hartree): -400.812406
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1693.280953253
Atomization energy at 298.15 K (kcal/mol): -1701.7617373881
Atomization enthalpy at 298.15 K (kcal/mol): -1710.651657391
Atomization free energy at 298.15 K (kcal/mol): -1586.5115519211