Molecule SMILES: CC#CC12CC3CC1C23
Rotational constants A, B, C (GHz): 5.15488, 0.89127, 0.84611
Dipole moment mu (Debye): 0.2978
Isotropic polarizability alpha (Bohr^3): 91.64
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1441.995
Zero-point vibrational energy (Hartree): 0.159479
Internal energy at 0 K (Hartree): -348.68536
Internal energy at 298.15 K (Hartree): -348.676993
Enthalpy at 298.15 K (Hartree): -348.676049
Free energy at 298.15 K (Hartree): -348.719672
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1921.233010138
Atomization energy at 298.15 K (kcal/mol): -1932.8707920521
Atomization enthalpy at 298.15 K (kcal/mol): -1943.53970007
Atomization free energy at 298.15 K (kcal/mol): -1793.7652244411