Molecule SMILES: CC12CC3CC1C=CC23
Rotational constants A, B, C (GHz): 2.33589, 2.1956, 1.69533
Dipole moment mu (Debye): 0.1304
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 934.1147
Zero-point vibrational energy (Hartree): 0.185969
Internal energy at 0 K (Hartree): -349.954541
Internal energy at 298.15 K (Hartree): -349.947651
Enthalpy at 298.15 K (Hartree): -349.946707
Free energy at 298.15 K (Hartree): -349.985105
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -2089.803890353
Atomization energy at 298.15 K (kcal/mol): -2104.1456085481
Atomization enthalpy at 298.15 K (kcal/mol): -2116.000508576
Atomization free energy at 298.15 K (kcal/mol): -1946.613239152