Molecule SMILES: CC1OCCOC1CO
Rotational constants A, B, C (GHz): 2.57003, 1.31247, 1.00561
Dipole moment mu (Debye): 1.7126
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1237.3725
Zero-point vibrational energy (Hartree): 0.183269
Internal energy at 0 K (Hartree): -461.356667
Internal energy at 298.15 K (Hartree): -461.347704
Enthalpy at 298.15 K (Hartree): -461.34676
Free energy at 298.15 K (Hartree): -461.390065
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1932.1140161981
Atomization energy at 298.15 K (kcal/mol): -1945.153025709
Atomization enthalpy at 298.15 K (kcal/mol): -1957.007925737
Atomization free energy at 298.15 K (kcal/mol): -1789.933654487