Molecule SMILES: CC12C3CCC1C=CC23
Rotational constants A, B, C (GHz): 2.24688, 1.9667, 1.69521
Dipole moment mu (Debye): 0.3271
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 971.0094
Zero-point vibrational energy (Hartree): 0.185522
Internal energy at 0 K (Hartree): -349.969389
Internal energy at 298.15 K (Hartree): -349.962058
Enthalpy at 298.15 K (Hartree): -349.961113
Free energy at 298.15 K (Hartree): -350.000518
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -2099.121143985
Atomization energy at 298.15 K (kcal/mol): -2113.1861307111
Atomization enthalpy at 298.15 K (kcal/mol): -2125.04040323
Atomization free energy at 298.15 K (kcal/mol): -1956.2850353691