Molecule SMILES: C1COC12COC2
Rotational constants A, B, C (GHz): 6.22101, 2.03752, 2.02885
Dipole moment mu (Debye): 2.4446
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 692.6136
Zero-point vibrational energy (Hartree): 0.125312
Internal energy at 0 K (Hartree): -345.60923
Internal energy at 298.15 K (Hartree): -345.602813
Enthalpy at 298.15 K (Hartree): -345.601868
Free energy at 298.15 K (Hartree): -345.64007
Heat capacity at 298.15 K (cal/mol K): 23.02
Atomization energy at 0 K (kcal/mol): -1408.1477662521
Atomization energy at 298.15 K (kcal/mol): -1417.4524697041
Atomization enthalpy at 298.15 K (kcal/mol): -1425.750021211
Atomization free energy at 298.15 K (kcal/mol): -1309.614420545