Molecule SMILES: CC#CC1C2CCC12C
Rotational constants A, B, C (GHz): 3.07552, 0.97249, 0.88687
Dipole moment mu (Debye): 0.2636
Isotropic polarizability alpha (Bohr^3): 93.18
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1457.9745
Zero-point vibrational energy (Hartree): 0.181246
Internal energy at 0 K (Hartree): -349.913448
Internal energy at 298.15 K (Hartree): -349.903634
Enthalpy at 298.15 K (Hartree): -349.90269
Free energy at 298.15 K (Hartree): -349.949701
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -2064.0176630161
Atomization energy at 298.15 K (kcal/mol): -2076.5245448951
Atomization enthalpy at 298.15 K (kcal/mol): -2088.379444923
Atomization free energy at 298.15 K (kcal/mol): -1924.3969105161