Molecule SMILES: CC1(C)CC=CC1C#C
Rotational constants A, B, C (GHz): 2.25249, 1.54637, 1.16629
Dipole moment mu (Debye): 0.7163
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1160.4464
Zero-point vibrational energy (Hartree): 0.1811
Internal energy at 0 K (Hartree): -349.939944
Internal energy at 298.15 K (Hartree): -349.930685
Enthalpy at 298.15 K (Hartree): -349.929741
Free energy at 298.15 K (Hartree): -349.973245
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -2080.6441414801
Atomization energy at 298.15 K (kcal/mol): -2093.4992908541
Atomization enthalpy at 298.15 K (kcal/mol): -2105.354190882
Atomization free energy at 298.15 K (kcal/mol): -1939.1709824121