Molecule SMILES: CC12CC3C1C=CC3C2
Rotational constants A, B, C (GHz): 2.8794, 1.75284, 1.62395
Dipole moment mu (Debye): 0.2544
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 963.5056
Zero-point vibrational energy (Hartree): 0.185734
Internal energy at 0 K (Hartree): -349.954205
Internal energy at 298.15 K (Hartree): -349.947254
Enthalpy at 298.15 K (Hartree): -349.94631
Free energy at 298.15 K (Hartree): -349.984882
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -2089.593047329
Atomization energy at 298.15 K (kcal/mol): -2103.8964874751
Atomization enthalpy at 298.15 K (kcal/mol): -2115.751387503
Atomization free energy at 298.15 K (kcal/mol): -1946.4733046451