Molecule SMILES: Cc1c[nH]nc1C#C
Rotational constants A, B, C (GHz): 3.46189, 1.96835, 1.26465
Dipole moment mu (Debye): 2.7634
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 910.532
Zero-point vibrational energy (Hartree): 0.10763
Internal energy at 0 K (Hartree): -341.581028
Internal energy at 298.15 K (Hartree): -341.573467
Enthalpy at 298.15 K (Hartree): -341.572523
Free energy at 298.15 K (Hartree): -341.613212
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1462.746069324
Atomization energy at 298.15 K (kcal/mol): -1470.444977245
Atomization enthalpy at 298.15 K (kcal/mol): -1478.149532747
Atomization free energy at 298.15 K (kcal/mol): -1369.195772586