Molecule SMILES: CC1C=CC(C)C1C#C
Rotational constants A, B, C (GHz): 2.17758, 1.59913, 1.14049
Dipole moment mu (Debye): 0.5417
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1167.3392
Zero-point vibrational energy (Hartree): 0.181582
Internal energy at 0 K (Hartree): -349.939514
Internal energy at 298.15 K (Hartree): -349.930106
Enthalpy at 298.15 K (Hartree): -349.929162
Free energy at 298.15 K (Hartree): -349.973215
Heat capacity at 298.15 K (cal/mol K): 36.214
Atomization energy at 0 K (kcal/mol): -2080.37431261
Atomization energy at 298.15 K (kcal/mol): -2093.1359631431
Atomization enthalpy at 298.15 K (kcal/mol): -2104.990863171
Atomization free energy at 298.15 K (kcal/mol): -1939.152157142