Molecule SMILES: C1C2OC2C2C3OC1C23
Rotational constants A, B, C (GHz): 2.92561, 2.0388, 1.67406
Dipole moment mu (Debye): 3.1866
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 853.5893
Zero-point vibrational energy (Hartree): 0.138369
Internal energy at 0 K (Hartree): -421.768755
Internal energy at 298.15 K (Hartree): -421.762594
Enthalpy at 298.15 K (Hartree): -421.761649
Free energy at 298.15 K (Hartree): -421.798956
Heat capacity at 298.15 K (cal/mol K): 26.061
Atomization energy at 0 K (kcal/mol): -1700.5550375811
Atomization energy at 298.15 K (kcal/mol): -1711.7987438431
Atomization enthalpy at 298.15 K (kcal/mol): -1721.281032342
Atomization free energy at 298.15 K (kcal/mol): -1583.3664768131