Molecule SMILES: CC1OC2CC3COC123
Rotational constants A, B, C (GHz): 2.67084, 1.69404, 1.35217
Dipole moment mu (Debye): 1.6225
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1019.5507
Zero-point vibrational energy (Hartree): 0.159371
Internal energy at 0 K (Hartree): -422.967901
Internal energy at 298.15 K (Hartree): -422.960203
Enthalpy at 298.15 K (Hartree): -422.959258
Free energy at 298.15 K (Hartree): -422.999941
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1825.1783249811
Atomization energy at 298.15 K (kcal/mol): -1837.234655398
Atomization enthalpy at 298.15 K (kcal/mol): -1847.902935907
Atomization free energy at 298.15 K (kcal/mol): -1695.772791492