Molecule SMILES: Cc1c(nc([nH]1)C)C#C
Rotational constants A, B, C (GHz): 2.90511, 1.2779, 0.89745
Dipole moment mu (Debye): 4.3001
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1282.6677
Zero-point vibrational energy (Hartree): 0.13503
Internal energy at 0 K (Hartree): -380.900236
Internal energy at 298.15 K (Hartree): -380.890987
Enthalpy at 298.15 K (Hartree): -380.890043
Free energy at 298.15 K (Hartree): -380.934204
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1758.861291334
Atomization energy at 298.15 K (kcal/mol): -1768.1672498041
Atomization enthalpy at 298.15 K (kcal/mol): -1777.650165812
Atomization free energy at 298.15 K (kcal/mol): -1643.9323904751