Molecule SMILES: OC12CC1CCC2
Rotational constants A, B, C (GHz): 4.4427, 2.59907, 2.1185
Dipole moment mu (Debye): 1.2444
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 683.5982
Zero-point vibrational energy (Hartree): 0.150087
Internal energy at 0 K (Hartree): -309.719641
Internal energy at 298.15 K (Hartree): -309.713259
Enthalpy at 298.15 K (Hartree): -309.712315
Free energy at 298.15 K (Hartree): -309.749314
Heat capacity at 298.15 K (cal/mol K): 25.709
Atomization energy at 0 K (kcal/mol): -1613.7648953
Atomization energy at 298.15 K (kcal/mol): -1624.869294564
Atomization enthalpy at 298.15 K (kcal/mol): -1634.35346559
Atomization free energy at 298.15 K (kcal/mol): -1501.38430849