Molecule SMILES: CC1=CCC(CC1)C#C
Rotational constants A, B, C (GHz): 4.46274, 0.93482, 0.80287
Dipole moment mu (Debye): 0.854
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1456.7047
Zero-point vibrational energy (Hartree): 0.182475
Internal energy at 0 K (Hartree): -349.951497
Internal energy at 298.15 K (Hartree): -349.942356
Enthalpy at 298.15 K (Hartree): -349.941411
Free energy at 298.15 K (Hartree): -349.98506
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -2087.8937529571
Atomization energy at 298.15 K (kcal/mol): -2100.8229483931
Atomization enthalpy at 298.15 K (kcal/mol): -2112.677220912
Atomization free energy at 298.15 K (kcal/mol): -1946.585001247