Molecule SMILES: CCn1ccc(n1)C#C
Rotational constants A, B, C (GHz): 4.071, 0.99513, 0.84561
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1368.9575
Zero-point vibrational energy (Hartree): 0.136165
Internal energy at 0 K (Hartree): -380.867188
Internal energy at 298.15 K (Hartree): -380.858566
Enthalpy at 298.15 K (Hartree): -380.857621
Free energy at 298.15 K (Hartree): -380.901143
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1738.123373902
Atomization energy at 298.15 K (kcal/mol): -1747.8227805151
Atomization enthalpy at 298.15 K (kcal/mol): -1757.305069014
Atomization free energy at 298.15 K (kcal/mol): -1623.186315426