Molecule SMILES: CC1OC2C3OC2C13O
Rotational constants A, B, C (GHz): 2.79323, 1.8779, 1.37238
Dipole moment mu (Debye): 0.4003
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 943.874
Zero-point vibrational energy (Hartree): 0.135372
Internal energy at 0 K (Hartree): -458.894284
Internal energy at 298.15 K (Hartree): -458.886938
Enthalpy at 298.15 K (Hartree): -458.885994
Free energy at 298.15 K (Hartree): -458.9257
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1642.6497620791
Atomization energy at 298.15 K (kcal/mol): -1653.149242667
Atomization enthalpy at 298.15 K (kcal/mol): -1662.632158675
Atomization free energy at 298.15 K (kcal/mol): -1525.9676010741