Molecule SMILES: CC1COC2(C)COC12
Rotational constants A, B, C (GHz): 2.70886, 1.52498, 1.26087
Dipole moment mu (Debye): 0.8719
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1106.0654
Zero-point vibrational energy (Hartree): 0.182694
Internal energy at 0 K (Hartree): -424.227063
Internal energy at 298.15 K (Hartree): -424.218449
Enthalpy at 298.15 K (Hartree): -424.217505
Free energy at 298.15 K (Hartree): -424.259893
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1987.4621925251
Atomization energy at 298.15 K (kcal/mol): -2000.7208301861
Atomization enthalpy at 298.15 K (kcal/mol): -2012.575730214
Atomization free energy at 298.15 K (kcal/mol): -1845.181429374