Molecule SMILES: CC12CCC3C=CC1C23
Rotational constants A, B, C (GHz): 2.76636, 1.85, 1.44689
Dipole moment mu (Debye): 0.3397
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 995.3655
Zero-point vibrational energy (Hartree): 0.185445
Internal energy at 0 K (Hartree): -349.968251
Internal energy at 298.15 K (Hartree): -349.96096
Enthalpy at 298.15 K (Hartree): -349.960016
Free energy at 298.15 K (Hartree): -349.999322
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -2098.4070387431
Atomization energy at 298.15 K (kcal/mol): -2112.4971258291
Atomization enthalpy at 298.15 K (kcal/mol): -2124.352025857
Atomization free energy at 298.15 K (kcal/mol): -1955.5345346051