Molecule SMILES: CC12CCOCC1C2O
Rotational constants A, B, C (GHz): 2.2159, 1.65551, 1.3923
Dipole moment mu (Debye): 2.3805
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1068.2078
Zero-point vibrational energy (Hartree): 0.184156
Internal energy at 0 K (Hartree): -424.218428
Internal energy at 298.15 K (Hartree): -424.210108
Enthalpy at 298.15 K (Hartree): -424.209164
Free energy at 298.15 K (Hartree): -424.250691
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1982.0436523101
Atomization energy at 298.15 K (kcal/mol): -1995.486777617
Atomization enthalpy at 298.15 K (kcal/mol): -2007.341677645
Atomization free energy at 298.15 K (kcal/mol): -1839.407091556