Molecule SMILES: OC1CC2CC3CC1C23
Rotational constants A, B, C (GHz): 2.89868, 1.64439, 1.35873
Dipole moment mu (Debye): 1.3521
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1022.6294
Zero-point vibrational energy (Hartree): 0.185558
Internal energy at 0 K (Hartree): -387.073636
Internal energy at 298.15 K (Hartree): -387.066239
Enthalpy at 298.15 K (Hartree): -387.065295
Free energy at 298.15 K (Hartree): -387.105373
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -2027.8612219451
Atomization energy at 298.15 K (kcal/mol): -2041.884165568
Atomization enthalpy at 298.15 K (kcal/mol): -2053.739065596
Atomization free energy at 298.15 K (kcal/mol): -1885.1506151291