Molecule SMILES: Cc1[nH]c(cn1)CC#C
Rotational constants A, B, C (GHz): 3.5147, 1.05313, 0.83939
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1352.5573
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -380.886667
Internal energy at 298.15 K (Hartree): -380.877741
Enthalpy at 298.15 K (Hartree): -380.876797
Free energy at 298.15 K (Hartree): -380.921183
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1750.346621713
Atomization energy at 298.15 K (kcal/mol): -1759.8552655901
Atomization enthalpy at 298.15 K (kcal/mol): -1769.338181598
Atomization free energy at 298.15 K (kcal/mol): -1635.761595786