Molecule SMILES: C#CC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.55184, 1.49249, 1.33482
Dipole moment mu (Debye): 0.7913
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 992.5411
Zero-point vibrational energy (Hartree): 0.136912
Internal energy at 0 K (Hartree): -347.507143
Internal energy at 298.15 K (Hartree): -347.500133
Enthalpy at 298.15 K (Hartree): -347.499189
Free energy at 298.15 K (Hartree): -347.53808
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1809.742858599
Atomization energy at 298.15 K (kcal/mol): -1820.4550647381
Atomization enthalpy at 298.15 K (kcal/mol): -1829.937980746
Atomization free energy at 298.15 K (kcal/mol): -1693.528191799