Molecule SMILES: Cc1c(nc[nH]1)CC#C
Rotational constants A, B, C (GHz): 3.05616, 1.2494, 0.95348
Dipole moment mu (Debye): 3.5725
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1219.246
Zero-point vibrational energy (Hartree): 0.135907
Internal energy at 0 K (Hartree): -380.884031
Internal energy at 298.15 K (Hartree): -380.875161
Enthalpy at 298.15 K (Hartree): -380.874217
Free energy at 298.15 K (Hartree): -380.918165
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1748.6925079891
Atomization energy at 298.15 K (kcal/mol): -1758.2362923701
Atomization enthalpy at 298.15 K (kcal/mol): -1767.719208378
Atomization free energy at 298.15 K (kcal/mol): -1633.8677736241