Molecule SMILES: CC1COC(C)C2OC12
Rotational constants A, B, C (GHz): 2.67925, 1.51759, 1.21537
Dipole moment mu (Debye): 2.1629
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1123.499
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -424.221856
Internal energy at 298.15 K (Hartree): -424.213271
Enthalpy at 298.15 K (Hartree): -424.212327
Free energy at 298.15 K (Hartree): -424.254759
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1984.1947531621
Atomization energy at 298.15 K (kcal/mol): -1997.4715885841
Atomization enthalpy at 298.15 K (kcal/mol): -2009.326488612
Atomization free energy at 298.15 K (kcal/mol): -1841.959798168