Molecule SMILES: Cc1[nH]nc(n1)CC#C
Rotational constants A, B, C (GHz): 3.91907, 0.98408, 0.86264
Dipole moment mu (Debye): 3.3049
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1347.7095
Zero-point vibrational energy (Hartree): 0.12417
Internal energy at 0 K (Hartree): -396.933323
Internal energy at 298.15 K (Hartree): -396.924401
Enthalpy at 298.15 K (Hartree): -396.923457
Free energy at 298.15 K (Hartree): -396.969099
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1631.019510273
Atomization energy at 298.15 K (kcal/mol): -1639.641483933
Atomization enthalpy at 298.15 K (kcal/mol): -1648.531403936
Atomization free energy at 298.15 K (kcal/mol): -1523.6025196531