Molecule SMILES: CCC#CCC1CC1
Rotational constants A, B, C (GHz): 6.06327, 0.72086, 0.6897
Dipole moment mu (Debye): 0.1239
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1714.6909
Zero-point vibrational energy (Hartree): 0.176044
Internal energy at 0 K (Hartree): -311.836839
Internal energy at 298.15 K (Hartree): -311.827391
Enthalpy at 298.15 K (Hartree): -311.826446
Free energy at 298.15 K (Hartree): -311.873224
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1919.792876983
Atomization energy at 298.15 K (kcal/mol): -1931.640246903
Atomization enthalpy at 298.15 K (kcal/mol): -1942.902150926
Atomization free energy at 298.15 K (kcal/mol): -1789.382074076