Molecule SMILES: CCOC1COCC1O
Rotational constants A, B, C (GHz): 3.15253, 1.03366, 0.85085
Dipole moment mu (Debye): 2.0352
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1410.0358
Zero-point vibrational energy (Hartree): 0.182543
Internal energy at 0 K (Hartree): -461.354499
Internal energy at 298.15 K (Hartree): -461.345087
Enthalpy at 298.15 K (Hartree): -461.344143
Free energy at 298.15 K (Hartree): -461.38976
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1930.7535766861
Atomization energy at 298.15 K (kcal/mol): -1943.5108346561
Atomization enthalpy at 298.15 K (kcal/mol): -1955.365734684
Atomization free energy at 298.15 K (kcal/mol): -1789.7422642421