Molecule SMILES: CC12C3CCC1CCC23
Rotational constants A, B, C (GHz): 2.08942, 1.87738, 1.63115
Dipole moment mu (Debye): 0.1918
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1034.2369
Zero-point vibrational energy (Hartree): 0.209477
Internal energy at 0 K (Hartree): -351.179524
Internal energy at 298.15 K (Hartree): -351.171736
Enthalpy at 298.15 K (Hartree): -351.170792
Free energy at 298.15 K (Hartree): -351.211313
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -2230.6401277861
Atomization energy at 298.15 K (kcal/mol): -2246.1954483871
Atomization enthalpy at 298.15 K (kcal/mol): -2259.236340425
Atomization free energy at 298.15 K (kcal/mol): -2074.8472133381