Molecule SMILES: CC1=CC2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.33787, 1.46101, 1.22864
Dipole moment mu (Debye): 0.2665
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1102.301
Zero-point vibrational energy (Hartree): 0.185052
Internal energy at 0 K (Hartree): -349.946362
Internal energy at 298.15 K (Hartree): -349.938806
Enthalpy at 298.15 K (Hartree): -349.937862
Free energy at 298.15 K (Hartree): -349.978001
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -2084.6714942421
Atomization energy at 298.15 K (kcal/mol): -2098.5952914431
Atomization enthalpy at 298.15 K (kcal/mol): -2110.450191471
Atomization free energy at 298.15 K (kcal/mol): -1942.1554152161