Molecule SMILES: CC12CC(C1)C=C2C#C
Rotational constants A, B, C (GHz): 2.87856, 1.50245, 1.17024
Dipole moment mu (Debye): 0.7507
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1102.0713
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -348.703793
Internal energy at 298.15 K (Hartree): -348.695647
Enthalpy at 298.15 K (Hartree): -348.694703
Free energy at 298.15 K (Hartree): -348.735998
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1932.7998835351
Atomization energy at 298.15 K (kcal/mol): -1944.5763449381
Atomization enthalpy at 298.15 K (kcal/mol): -1955.245252956
Atomization free energy at 298.15 K (kcal/mol): -1804.0099363751