Molecule SMILES: C1C2C3COC4C1C4C23
Rotational constants A, B, C (GHz): 2.47033, 2.34638, 1.79237
Dipole moment mu (Debye): 1.4053
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 860.9185
Zero-point vibrational energy (Hartree): 0.163797
Internal energy at 0 K (Hartree): -385.874074
Internal energy at 298.15 K (Hartree): -385.867881
Enthalpy at 298.15 K (Hartree): -385.866937
Free energy at 298.15 K (Hartree): -385.904254
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1902.9768908011
Atomization energy at 298.15 K (kcal/mol): -1915.9782497721
Atomization enthalpy at 298.15 K (kcal/mol): -1926.64715779
Atomization free energy at 298.15 K (kcal/mol): -1772.660214244