Molecule SMILES: CC1C(C)C2(C)CCC12
Rotational constants A, B, C (GHz): 2.14224, 1.49333, 1.31076
Dipole moment mu (Debye): 0.1651
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1199.3952
Zero-point vibrational energy (Hartree): 0.228719
Internal energy at 0 K (Hartree): -352.343239
Internal energy at 298.15 K (Hartree): -352.33355
Enthalpy at 298.15 K (Hartree): -352.332605
Free energy at 298.15 K (Hartree): -352.377098
Heat capacity at 298.15 K (cal/mol K): 38.209
Atomization energy at 0 K (kcal/mol): -2333.030143807
Atomization energy at 298.15 K (kcal/mol): -2349.1696752871
Atomization enthalpy at 298.15 K (kcal/mol): -2363.395931826
Atomization free energy at 298.15 K (kcal/mol): -2165.165211217