Molecule SMILES: CC12CC3C1C3(C2)C#C
Rotational constants A, B, C (GHz): 4.12072, 1.20048, 1.08717
Dipole moment mu (Debye): 1.1421
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1169.5749
Zero-point vibrational energy (Hartree): 0.158394
Internal energy at 0 K (Hartree): -348.681692
Internal energy at 298.15 K (Hartree): -348.673563
Enthalpy at 298.15 K (Hartree): -348.672619
Free energy at 298.15 K (Hartree): -348.713773
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1918.931307126
Atomization energy at 298.15 K (kcal/mol): -1930.7184361821
Atomization enthalpy at 298.15 K (kcal/mol): -1941.3873442
Atomization free energy at 298.15 K (kcal/mol): -1790.0635488501