Molecule SMILES: CC1=C2C3OC3C2OC1
Rotational constants A, B, C (GHz): 2.82959, 1.69483, 1.22809
Dipole moment mu (Debye): 2.2551
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1025.8023
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -421.752397
Internal energy at 298.15 K (Hartree): -421.744835
Enthalpy at 298.15 K (Hartree): -421.74389
Free energy at 298.15 K (Hartree): -421.784503
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1690.290245359
Atomization energy at 298.15 K (kcal/mol): -1700.6548115121
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1371000111
Atomization free energy at 298.15 K (kcal/mol): -1574.297089236