Molecule SMILES: CC#CCn1cccc1
Rotational constants A, B, C (GHz): 4.03139, 0.78488, 0.77361
Dipole moment mu (Debye): 2.1561
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1572.904
Zero-point vibrational energy (Hartree): 0.147747
Internal energy at 0 K (Hartree): -364.818207
Internal energy at 298.15 K (Hartree): -364.808993
Enthalpy at 298.15 K (Hartree): -364.808049
Free energy at 298.15 K (Hartree): -364.855183
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1855.991526917
Atomization energy at 298.15 K (kcal/mol): -1866.208628455
Atomization enthalpy at 298.15 K (kcal/mol): -1876.284540468
Atomization free energy at 298.15 K (kcal/mol): -1736.5727991631