Molecule SMILES: CCC12CC1(CC)CC2
Rotational constants A, B, C (GHz): 2.82589, 1.05304, 0.89955
Dipole moment mu (Debye): 0.3164
Isotropic polarizability alpha (Bohr^3): 93.83
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1473.3187
Zero-point vibrational energy (Hartree): 0.228298
Internal energy at 0 K (Hartree): -352.345946
Internal energy at 298.15 K (Hartree): -352.335748
Enthalpy at 298.15 K (Hartree): -352.334804
Free energy at 298.15 K (Hartree): -352.381129
Heat capacity at 298.15 K (cal/mol K): 38.604
Atomization energy at 0 K (kcal/mol): -2334.7288106701
Atomization energy at 298.15 K (kcal/mol): -2350.5489400691
Atomization enthalpy at 298.15 K (kcal/mol): -2364.775824117
Atomization free energy at 298.15 K (kcal/mol): -2167.694699996