Molecule SMILES: Cc1cnc([nH]1)C#C
Rotational constants A, B, C (GHz): 6.35629, 1.34284, 1.11635
Dipole moment mu (Debye): 3.9132
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1022.6158
Zero-point vibrational energy (Hartree): 0.107672
Internal energy at 0 K (Hartree): -341.600576
Internal energy at 298.15 K (Hartree): -341.593136
Enthalpy at 298.15 K (Hartree): -341.592192
Free energy at 298.15 K (Hartree): -341.632172
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1475.012615256
Atomization energy at 298.15 K (kcal/mol): -1482.7874517661
Atomization enthalpy at 298.15 K (kcal/mol): -1490.492007268
Atomization free energy at 298.15 K (kcal/mol): -1381.0933432261