Molecule SMILES: CC1COC2CC1CO2
Rotational constants A, B, C (GHz): 2.58984, 1.69476, 1.42221
Dipole moment mu (Debye): 2.3816
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1023.2772
Zero-point vibrational energy (Hartree): 0.185935
Internal energy at 0 K (Hartree): -424.248495
Internal energy at 298.15 K (Hartree): -424.240983
Enthalpy at 298.15 K (Hartree): -424.240039
Free energy at 298.15 K (Hartree): -424.280019
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -2000.9109654131
Atomization energy at 298.15 K (kcal/mol): -2014.8611179921
Atomization enthalpy at 298.15 K (kcal/mol): -2026.71601802
Atomization free energy at 298.15 K (kcal/mol): -1857.810675508