Molecule SMILES: OC12CC(C1)C1CCC21
Rotational constants A, B, C (GHz): 2.73093, 1.77959, 1.39939
Dipole moment mu (Debye): 1.2591
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1003.4046
Zero-point vibrational energy (Hartree): 0.185318
Internal energy at 0 K (Hartree): -387.067561
Internal energy at 298.15 K (Hartree): -387.060355
Enthalpy at 298.15 K (Hartree): -387.059411
Free energy at 298.15 K (Hartree): -387.098576
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -2024.0491047701
Atomization energy at 298.15 K (kcal/mol): -2038.1919026121
Atomization enthalpy at 298.15 K (kcal/mol): -2050.04680264
Atomization free energy at 298.15 K (kcal/mol): -1880.8854364561