Molecule SMILES: CCC1(O)COC11CC1
Rotational constants A, B, C (GHz): 2.6477, 1.25579, 1.18481
Dipole moment mu (Debye): 2.4778
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1200.5725
Zero-point vibrational energy (Hartree): 0.18004
Internal energy at 0 K (Hartree): -424.192553
Internal energy at 298.15 K (Hartree): -424.182908
Enthalpy at 298.15 K (Hartree): -424.181964
Free energy at 298.15 K (Hartree): -424.226865
Heat capacity at 298.15 K (cal/mol K): 36.414
Atomization energy at 0 K (kcal/mol): -1965.806856935
Atomization energy at 298.15 K (kcal/mol): -1978.418532817
Atomization enthalpy at 298.15 K (kcal/mol): -1990.273432845
Atomization free energy at 298.15 K (kcal/mol): -1824.456062122