Molecule SMILES: CC12CC1C(CC2)C#C
Rotational constants A, B, C (GHz): 2.71815, 1.26038, 1.18569
Dipole moment mu (Debye): 0.674
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1189.5967
Zero-point vibrational energy (Hartree): 0.182767
Internal energy at 0 K (Hartree): -349.931757
Internal energy at 298.15 K (Hartree): -349.923041
Enthalpy at 298.15 K (Hartree): -349.922097
Free energy at 298.15 K (Hartree): -349.964676
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -2075.506725297
Atomization energy at 298.15 K (kcal/mol): -2088.7026120581
Atomization enthalpy at 298.15 K (kcal/mol): -2100.557512086
Atomization free energy at 298.15 K (kcal/mol): -1933.7938577911