Molecule SMILES: C1OC2CCOC3C1C23
Rotational constants A, B, C (GHz): 2.49267, 2.07331, 1.63085
Dipole moment mu (Debye): 1.2487
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 907.6421
Zero-point vibrational energy (Hartree): 0.162861
Internal energy at 0 K (Hartree): -423.01356
Internal energy at 298.15 K (Hartree): -423.006644
Enthalpy at 298.15 K (Hartree): -423.0057
Free energy at 298.15 K (Hartree): -423.044997
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1853.829758412
Atomization energy at 298.15 K (kcal/mol): -1866.376800867
Atomization enthalpy at 298.15 K (kcal/mol): -1877.045708885
Atomization free energy at 298.15 K (kcal/mol): -1724.045836996