Molecule SMILES: C1CC1C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.20068, 1.26747, 1.24456
Dipole moment mu (Debye): 0.1402
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1086.5355
Zero-point vibrational energy (Hartree): 0.159429
Internal energy at 0 K (Hartree): -348.624931
Internal energy at 298.15 K (Hartree): -348.617706
Enthalpy at 298.15 K (Hartree): -348.616762
Free energy at 298.15 K (Hartree): -348.656852
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1883.313268777
Atomization energy at 298.15 K (kcal/mol): -1895.6676659691
Atomization enthalpy at 298.15 K (kcal/mol): -1906.336573987
Atomization free energy at 298.15 K (kcal/mol): -1754.3451090611