Molecule SMILES: CCn1cc(cn1)C#C
Rotational constants A, B, C (GHz): 5.29345, 0.88664, 0.80994
Dipole moment mu (Debye): 2.5076
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1425.975
Zero-point vibrational energy (Hartree): 0.136324
Internal energy at 0 K (Hartree): -380.869028
Internal energy at 298.15 K (Hartree): -380.860389
Enthalpy at 298.15 K (Hartree): -380.859445
Free energy at 298.15 K (Hartree): -380.90294
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1739.277990462
Atomization energy at 298.15 K (kcal/mol): -1748.9667294221
Atomization enthalpy at 298.15 K (kcal/mol): -1758.44964543
Atomization free energy at 298.15 K (kcal/mol): -1624.313949099