Molecule SMILES: CC12CC(CC#C)(C1)C2
Rotational constants A, B, C (GHz): 4.07369, 0.97586, 0.91126
Dipole moment mu (Debye): 0.713
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1369.3842
Zero-point vibrational energy (Hartree): 0.181288
Internal energy at 0 K (Hartree): -349.884587
Internal energy at 298.15 K (Hartree): -349.875573
Enthalpy at 298.15 K (Hartree): -349.874629
Free energy at 298.15 K (Hartree): -349.918167
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -2045.9071257671
Atomization energy at 298.15 K (kcal/mol): -2058.916014846
Atomization enthalpy at 298.15 K (kcal/mol): -2070.770914874
Atomization free energy at 298.15 K (kcal/mol): -1904.60904171