Molecule SMILES: CCn1ccc(c1)C#C
Rotational constants A, B, C (GHz): 4.58206, 0.90292, 0.80558
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1445.628
Zero-point vibrational energy (Hartree): 0.147501
Internal energy at 0 K (Hartree): -364.824322
Internal energy at 298.15 K (Hartree): -364.815427
Enthalpy at 298.15 K (Hartree): -364.814482
Free energy at 298.15 K (Hartree): -364.858448
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1859.828744452
Atomization energy at 298.15 K (kcal/mol): -1870.2460213611
Atomization enthalpy at 298.15 K (kcal/mol): -1880.321305865
Atomization free energy at 298.15 K (kcal/mol): -1738.621616048