Molecule SMILES: CCC1C2CC(CC)C12
Rotational constants A, B, C (GHz): 2.55128, 1.02888, 0.89
Dipole moment mu (Debye): 0.1714
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1502.2287
Zero-point vibrational energy (Hartree): 0.229102
Internal energy at 0 K (Hartree): -352.334204
Internal energy at 298.15 K (Hartree): -352.324276
Enthalpy at 298.15 K (Hartree): -352.323332
Free energy at 298.15 K (Hartree): -352.369209
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -2327.360599992
Atomization energy at 298.15 K (kcal/mol): -2343.3501568211
Atomization enthalpy at 298.15 K (kcal/mol): -2357.577040869
Atomization free energy at 298.15 K (kcal/mol): -2160.2147927161