Molecule SMILES: CC1C2CC3=CCC1C23
Rotational constants A, B, C (GHz): 2.20371, 2.16857, 1.68348
Dipole moment mu (Debye): 0.7707
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 948.835
Zero-point vibrational energy (Hartree): 0.184698
Internal energy at 0 K (Hartree): -349.90851
Internal energy at 298.15 K (Hartree): -349.901216
Enthalpy at 298.15 K (Hartree): -349.900271
Free energy at 298.15 K (Hartree): -349.939619
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -2060.919023574
Atomization energy at 298.15 K (kcal/mol): -2075.0072281331
Atomization enthalpy at 298.15 K (kcal/mol): -2086.861500652
Atomization free energy at 298.15 K (kcal/mol): -1918.0703647781