Molecule SMILES: OC12CC1CCC1CC21
Rotational constants A, B, C (GHz): 2.36585, 1.78722, 1.27319
Dipole moment mu (Debye): 1.6435
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1063.5473
Zero-point vibrational energy (Hartree): 0.184609
Internal energy at 0 K (Hartree): -387.073223
Internal energy at 298.15 K (Hartree): -387.065447
Enthalpy at 298.15 K (Hartree): -387.064503
Free energy at 298.15 K (Hartree): -387.104777
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -2027.602060728
Atomization energy at 298.15 K (kcal/mol): -2041.3871784401
Atomization enthalpy at 298.15 K (kcal/mol): -2053.242078468
Atomization free energy at 298.15 K (kcal/mol): -1884.7766197651