Molecule SMILES: Cc1nc(co1)CC#C
Rotational constants A, B, C (GHz): 6.02386, 0.88428, 0.77847
Dipole moment mu (Debye): 0.9807
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1421.1213
Zero-point vibrational energy (Hartree): 0.123035
Internal energy at 0 K (Hartree): -400.759179
Internal energy at 298.15 K (Hartree): -400.750439
Enthalpy at 298.15 K (Hartree): -400.749495
Free energy at 298.15 K (Hartree): -400.793365
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1682.6176928161
Atomization energy at 298.15 K (kcal/mol): -1691.354500623
Atomization enthalpy at 298.15 K (kcal/mol): -1700.244420626
Atomization free energy at 298.15 K (kcal/mol): -1574.563153052