Molecule SMILES: CC12CC(C1)(CC2)C#C
Rotational constants A, B, C (GHz): 3.66319, 1.19843, 1.06725
Dipole moment mu (Debye): 0.8886
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1211.5353
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -349.92732
Internal energy at 298.15 K (Hartree): -349.918871
Enthalpy at 298.15 K (Hartree): -349.917927
Free energy at 298.15 K (Hartree): -349.959652
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -2072.7224678641
Atomization energy at 298.15 K (kcal/mol): -2086.0858995281
Atomization enthalpy at 298.15 K (kcal/mol): -2097.940799556
Atomization free energy at 298.15 K (kcal/mol): -1930.6412525751