Molecule SMILES: CC12CC3(C1)C=CCC23
Rotational constants A, B, C (GHz): 3.43384, 1.48154, 1.26425
Dipole moment mu (Debye): 0.2611
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1078.5157
Zero-point vibrational energy (Hartree): 0.184315
Internal energy at 0 K (Hartree): -349.8965
Internal energy at 298.15 K (Hartree): -349.889068
Enthalpy at 298.15 K (Hartree): -349.888124
Free energy at 298.15 K (Hartree): -349.927708
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -2053.382640484
Atomization energy at 298.15 K (kcal/mol): -2067.3842488011
Atomization enthalpy at 298.15 K (kcal/mol): -2079.239148829
Atomization free energy at 298.15 K (kcal/mol): -1910.5961050791