Molecule SMILES: CC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.6916, 2.46993, 1.97416
Dipole moment mu (Debye): 0.3421
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 726.902
Zero-point vibrational energy (Hartree): 0.131824
Internal energy at 0 K (Hartree): -383.683838
Internal energy at 298.15 K (Hartree): -383.677863
Enthalpy at 298.15 K (Hartree): -383.676919
Free energy at 298.15 K (Hartree): -383.713641
Heat capacity at 298.15 K (cal/mol K): 24.394
Atomization energy at 0 K (kcal/mol): -1551.116906776
Atomization energy at 298.15 K (kcal/mol): -1561.588149459
Atomization enthalpy at 298.15 K (kcal/mol): -1570.478696971
Atomization free energy at 298.15 K (kcal/mol): -1442.805715831