Molecule SMILES: Cc1c(n[nH]n1)C#C
Rotational constants A, B, C (GHz): 3.58317, 1.96726, 1.28005
Dipole moment mu (Debye): 0.6421
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 887.599
Zero-point vibrational energy (Hartree): 0.096118
Internal energy at 0 K (Hartree): -357.625358
Internal energy at 298.15 K (Hartree): -357.618009
Enthalpy at 298.15 K (Hartree): -357.617064
Free energy at 298.15 K (Hartree): -357.657441
Heat capacity at 298.15 K (cal/mol K): 26.28
Atomization energy at 0 K (kcal/mol): -1341.95937195
Atomization energy at 298.15 K (kcal/mol): -1348.902131526
Atomization enthalpy at 298.15 K (kcal/mol): -1356.013063514
Atomization free energy at 298.15 K (kcal/mol): -1254.72307077