Molecule SMILES: CC12CC3C(C13)C2C#C
Rotational constants A, B, C (GHz): 2.5616, 1.62547, 1.32256
Dipole moment mu (Debye): 0.857
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1047.9719
Zero-point vibrational energy (Hartree): 0.158685
Internal energy at 0 K (Hartree): -348.676657
Internal energy at 298.15 K (Hartree): -348.668629
Enthalpy at 298.15 K (Hartree): -348.667685
Free energy at 298.15 K (Hartree): -348.708738
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1915.771799311
Atomization energy at 298.15 K (kcal/mol): -1927.6223067761
Atomization enthalpy at 298.15 K (kcal/mol): -1938.291214794
Atomization free energy at 298.15 K (kcal/mol): -1786.904041035