Molecule SMILES: CCC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.13202, 1.33046, 1.26642
Dipole moment mu (Debye): 1.2371
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1125.1499
Zero-point vibrational energy (Hartree): 0.184599
Internal energy at 0 K (Hartree): -424.235117
Internal energy at 298.15 K (Hartree): -424.227234
Enthalpy at 298.15 K (Hartree): -424.22629
Free energy at 298.15 K (Hartree): -424.267479
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1992.5161500111
Atomization energy at 298.15 K (kcal/mol): -2006.233496751
Atomization enthalpy at 298.15 K (kcal/mol): -2018.088396779
Atomization free energy at 298.15 K (kcal/mol): -1849.941712648