Molecule SMILES: Cn1cccc1C#C
Rotational constants A, B, C (GHz): 3.7214, 1.94618, 1.28841
Dipole moment mu (Debye): 1.9073
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 909.7457
Zero-point vibrational energy (Hartree): 0.119083
Internal energy at 0 K (Hartree): -325.534619
Internal energy at 298.15 K (Hartree): -325.52694
Enthalpy at 298.15 K (Hartree): -325.525996
Free energy at 298.15 K (Hartree): -325.566766
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1582.228175487
Atomization energy at 298.15 K (kcal/mol): -1590.7422175991
Atomization enthalpy at 298.15 K (kcal/mol): -1599.039769106
Atomization free energy at 298.15 K (kcal/mol): -1482.277286949