Molecule SMILES: CC1CC2(CC3CC23)C1
Rotational constants A, B, C (GHz): 4.33346, 1.00867, 0.96945
Dipole moment mu (Debye): 0.1868
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1351.7317
Zero-point vibrational energy (Hartree): 0.206378
Internal energy at 0 K (Hartree): -351.121266
Internal energy at 298.15 K (Hartree): -351.112736
Enthalpy at 298.15 K (Hartree): -351.111792
Free energy at 298.15 K (Hartree): -351.154302
Heat capacity at 298.15 K (cal/mol K): 34.271
Atomization energy at 0 K (kcal/mol): -2194.082708464
Atomization energy at 298.15 K (kcal/mol): -2209.1724173871
Atomization enthalpy at 298.15 K (kcal/mol): -2222.213309425
Atomization free energy at 298.15 K (kcal/mol): -2039.072297739