Molecule SMILES: CC1OC11C(C)OC1C
Rotational constants A, B, C (GHz): 2.09909, 1.49268, 1.12346
Dipole moment mu (Debye): 1.9552
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1212.7418
Zero-point vibrational energy (Hartree): 0.179632
Internal energy at 0 K (Hartree): -424.203538
Internal energy at 298.15 K (Hartree): -424.193773
Enthalpy at 298.15 K (Hartree): -424.192829
Free energy at 298.15 K (Hartree): -424.237966
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -1972.7000433001
Atomization energy at 298.15 K (kcal/mol): -1985.2364181021
Atomization enthalpy at 298.15 K (kcal/mol): -1997.09131813
Atomization free energy at 298.15 K (kcal/mol): -1831.422039531