Molecule SMILES: Cc1cnc(o1)CC#C
Rotational constants A, B, C (GHz): 3.54627, 1.05604, 0.87827
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1319.4365
Zero-point vibrational energy (Hartree): 0.123257
Internal energy at 0 K (Hartree): -400.757463
Internal energy at 298.15 K (Hartree): -400.748792
Enthalpy at 298.15 K (Hartree): -400.747848
Free energy at 298.15 K (Hartree): -400.79169
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1681.540887372
Atomization energy at 298.15 K (kcal/mol): -1690.3209933
Atomization enthalpy at 298.15 K (kcal/mol): -1699.210913303
Atomization free energy at 298.15 K (kcal/mol): -1573.5120754771