Molecule SMILES: C#CC1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.81701, 1.30743, 1.08329
Dipole moment mu (Debye): 0.7408
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1155.0479
Zero-point vibrational energy (Hartree): 0.134154
Internal energy at 0 K (Hartree): -347.460899
Internal energy at 298.15 K (Hartree): -347.452407
Enthalpy at 298.15 K (Hartree): -347.451463
Free energy at 298.15 K (Hartree): -347.49369
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1780.724332403
Atomization energy at 298.15 K (kcal/mol): -1790.5065702041
Atomization enthalpy at 298.15 K (kcal/mol): -1799.989486212
Atomization free energy at 298.15 K (kcal/mol): -1665.6730672891