Molecule SMILES: Cc1c[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 6.50076, 1.33851, 1.11764
Dipole moment mu (Debye): 3.3026
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1022.8384
Zero-point vibrational energy (Hartree): 0.107459
Internal energy at 0 K (Hartree): -341.600869
Internal energy at 298.15 K (Hartree): -341.593377
Enthalpy at 298.15 K (Hartree): -341.592432
Free energy at 298.15 K (Hartree): -341.632588
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1475.196475393
Atomization energy at 298.15 K (kcal/mol): -1482.938681435
Atomization enthalpy at 298.15 K (kcal/mol): -1490.642609428
Atomization free energy at 298.15 K (kcal/mol): -1381.35438697