Molecule SMILES: Cc1ccnc(n1)C#C
Rotational constants A, B, C (GHz): 3.38967, 1.29086, 0.94027
Dipole moment mu (Debye): 2.3026
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1197.6896
Zero-point vibrational energy (Hartree): 0.112652
Internal energy at 0 K (Hartree): -379.698497
Internal energy at 298.15 K (Hartree): -379.690414
Enthalpy at 298.15 K (Hartree): -379.68947
Free energy at 298.15 K (Hartree): -379.731897
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1632.610873097
Atomization energy at 298.15 K (kcal/mol): -1640.871401573
Atomization enthalpy at 298.15 K (kcal/mol): -1649.168325571
Atomization free energy at 298.15 K (kcal/mol): -1530.696508898