Molecule SMILES: C1C2C3OC3C1C1OC21
Rotational constants A, B, C (GHz): 3.86587, 1.6938, 1.60386
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 860.2268
Zero-point vibrational energy (Hartree): 0.139271
Internal energy at 0 K (Hartree): -421.785085
Internal energy at 298.15 K (Hartree): -421.77932
Enthalpy at 298.15 K (Hartree): -421.778375
Free energy at 298.15 K (Hartree): -421.814853
Heat capacity at 298.15 K (cal/mol K): 25.33
Atomization energy at 0 K (kcal/mol): -1710.8022595511
Atomization energy at 298.15 K (kcal/mol): -1722.294459377
Atomization enthalpy at 298.15 K (kcal/mol): -1731.776747876
Atomization free energy at 298.15 K (kcal/mol): -1593.3419873861