Molecule SMILES: CCC1OCC2(C)OC12
Rotational constants A, B, C (GHz): 4.09345, 1.06961, 0.94751
Dipole moment mu (Debye): 2.1928
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1330.1876
Zero-point vibrational energy (Hartree): 0.181427
Internal energy at 0 K (Hartree): -424.226015
Internal energy at 298.15 K (Hartree): -424.21683
Enthalpy at 298.15 K (Hartree): -424.215886
Free energy at 298.15 K (Hartree): -424.25984
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1986.8045630931
Atomization energy at 298.15 K (kcal/mol): -1999.7048931151
Atomization enthalpy at 298.15 K (kcal/mol): -2011.559793143
Atomization free energy at 298.15 K (kcal/mol): -1845.148171397