Molecule SMILES: CC12CC(C1)CC2C#C
Rotational constants A, B, C (GHz): 2.56127, 1.58694, 1.22765
Dipole moment mu (Debye): 0.6961
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1104.0806
Zero-point vibrational energy (Hartree): 0.183143
Internal energy at 0 K (Hartree): -349.923098
Internal energy at 298.15 K (Hartree): -349.914771
Enthalpy at 298.15 K (Hartree): -349.913827
Free energy at 298.15 K (Hartree): -349.955419
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -2070.073124866
Atomization energy at 298.15 K (kcal/mol): -2083.513112628
Atomization enthalpy at 298.15 K (kcal/mol): -2095.368012656
Atomization free energy at 298.15 K (kcal/mol): -1927.9850069781