Molecule SMILES: Cc1cc(no1)C#C
Rotational constants A, B, C (GHz): 7.45485, 1.2817, 1.10116
Dipole moment mu (Debye): 3.2044
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1021.7467
Zero-point vibrational energy (Hartree): 0.094477
Internal energy at 0 K (Hartree): -361.433783
Internal energy at 298.15 K (Hartree): -361.426471
Enthalpy at 298.15 K (Hartree): -361.425527
Free energy at 298.15 K (Hartree): -361.46548
Heat capacity at 298.15 K (cal/mol K): 26.439
Atomization energy at 0 K (kcal/mol): -1382.619445114
Atomization energy at 298.15 K (kcal/mol): -1389.586050032
Atomization enthalpy at 298.15 K (kcal/mol): -1396.697609529
Atomization free energy at 298.15 K (kcal/mol): -1295.5011156261