Molecule SMILES: CC1CC11C2C3CC1C23
Rotational constants A, B, C (GHz): 3.29423, 1.37318, 1.30004
Dipole moment mu (Debye): 0.2676
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1099.791
Zero-point vibrational energy (Hartree): 0.183378
Internal energy at 0 K (Hartree): -349.888727
Internal energy at 298.15 K (Hartree): -349.88098
Enthalpy at 298.15 K (Hartree): -349.880036
Free energy at 298.15 K (Hartree): -349.920625
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -2048.5050130271
Atomization energy at 298.15 K (kcal/mol): -2062.3089560091
Atomization enthalpy at 298.15 K (kcal/mol): -2074.163856037
Atomization free energy at 298.15 K (kcal/mol): -1906.151458832