Molecule SMILES: Cc1ccnc(c1)C#C
Rotational constants A, B, C (GHz): 3.42726, 1.2133, 0.90108
Dipole moment mu (Debye): 2.7553
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1253.4584
Zero-point vibrational energy (Hartree): 0.124609
Internal energy at 0 K (Hartree): -363.647625
Internal energy at 298.15 K (Hartree): -363.639422
Enthalpy at 298.15 K (Hartree): -363.638477
Free energy at 298.15 K (Hartree): -363.681148
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1749.292406593
Atomization energy at 298.15 K (kcal/mol): -1758.3668142421
Atomization enthalpy at 298.15 K (kcal/mol): -1767.256106736
Atomization free energy at 298.15 K (kcal/mol): -1641.0778520341