Molecule SMILES: CCC1=C(CCC1)C#C
Rotational constants A, B, C (GHz): 1.74497, 1.61035, 0.90286
Dipole moment mu (Debye): 0.8483
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1352.4976
Zero-point vibrational energy (Hartree): 0.182021
Internal energy at 0 K (Hartree): -349.956489
Internal energy at 298.15 K (Hartree): -349.946887
Enthalpy at 298.15 K (Hartree): -349.945943
Free energy at 298.15 K (Hartree): -349.991162
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -2091.026277885
Atomization energy at 298.15 K (kcal/mol): -2103.6661916721
Atomization enthalpy at 298.15 K (kcal/mol): -2115.5210917
Atomization free energy at 298.15 K (kcal/mol): -1950.414061165