Molecule SMILES: CC1=CC2C3CC2(C3)C1
Rotational constants A, B, C (GHz): 4.05357, 1.29199, 1.19208
Dipole moment mu (Debye): 0.6274
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1135.4557
Zero-point vibrational energy (Hartree): 0.184483
Internal energy at 0 K (Hartree): -349.89985
Internal energy at 298.15 K (Hartree): -349.892462
Enthalpy at 298.15 K (Hartree): -349.891518
Free energy at 298.15 K (Hartree): -349.93119
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -2055.4847956341
Atomization energy at 298.15 K (kcal/mol): -2069.5140143471
Atomization enthalpy at 298.15 K (kcal/mol): -2081.368914375
Atomization free energy at 298.15 K (kcal/mol): -1912.7810914171