Molecule SMILES: OC1CC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.9077, 1.30671, 1.06821
Dipole moment mu (Debye): 1.3885
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1168.4761
Zero-point vibrational energy (Hartree): 0.158378
Internal energy at 0 K (Hartree): -385.829052
Internal energy at 298.15 K (Hartree): -385.820419
Enthalpy at 298.15 K (Hartree): -385.819475
Free energy at 298.15 K (Hartree): -385.862144
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1874.725180603
Atomization energy at 298.15 K (kcal/mol): -1886.195417614
Atomization enthalpy at 298.15 K (kcal/mol): -1896.864325632
Atomization free energy at 298.15 K (kcal/mol): -1746.235810254