Molecule SMILES: CCCOC1CC2OC12
Rotational constants A, B, C (GHz): 5.19728, 0.70334, 0.67575
Dipole moment mu (Debye): 2.5241
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1743.3601
Zero-point vibrational energy (Hartree): 0.180818
Internal energy at 0 K (Hartree): -424.177394
Internal energy at 298.15 K (Hartree): -424.167987
Enthalpy at 298.15 K (Hartree): -424.167043
Free energy at 298.15 K (Hartree): -424.212801
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1956.2944480041
Atomization energy at 298.15 K (kcal/mol): -1969.055471028
Atomization enthalpy at 298.15 K (kcal/mol): -1980.910371056
Atomization free energy at 298.15 K (kcal/mol): -1815.630775546