Molecule SMILES: C1CC11C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.21062, 1.58627, 1.44655
Dipole moment mu (Debye): 0.2491
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1011.7224
Zero-point vibrational energy (Hartree): 0.184911
Internal energy at 0 K (Hartree): -349.900196
Internal energy at 298.15 K (Hartree): -349.893153
Enthalpy at 298.15 K (Hartree): -349.892209
Free energy at 298.15 K (Hartree): -349.931247
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -2055.701913748
Atomization energy at 298.15 K (kcal/mol): -2069.9476230661
Atomization enthalpy at 298.15 K (kcal/mol): -2081.802523094
Atomization free energy at 298.15 K (kcal/mol): -1912.81685943