Molecule SMILES: COCC1(COC1)O
Rotational constants A, B, C (GHz): 4.07792, 1.26083, 1.1593
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1095.6637
Zero-point vibrational energy (Hartree): 0.152263
Internal energy at 0 K (Hartree): -422.037578
Internal energy at 298.15 K (Hartree): -422.028927
Enthalpy at 298.15 K (Hartree): -422.027983
Free energy at 298.15 K (Hartree): -422.071145
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1636.0734677591
Atomization energy at 298.15 K (kcal/mol): -1646.641974337
Atomization enthalpy at 298.15 K (kcal/mol): -1656.718513859
Atomization free energy at 298.15 K (kcal/mol): -1516.4972352461