Molecule SMILES: Cc1c(c(n[nH]1)C)C#C
Rotational constants A, B, C (GHz): 1.95236, 1.8843, 0.97042
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1192.5416
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -380.883994
Internal energy at 298.15 K (Hartree): -380.874571
Enthalpy at 298.15 K (Hartree): -380.873627
Free energy at 298.15 K (Hartree): -380.918665
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1748.669290156
Atomization energy at 298.15 K (kcal/mol): -1757.86606206
Atomization enthalpy at 298.15 K (kcal/mol): -1767.348978068
Atomization free energy at 298.15 K (kcal/mol): -1634.181528124