Molecule SMILES: CCC1OC1C1OC1C
Rotational constants A, B, C (GHz): 2.88111, 1.00438, 0.91148
Dipole moment mu (Debye): 2.3869
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1416.2263
Zero-point vibrational energy (Hartree): 0.179999
Internal energy at 0 K (Hartree): -424.190295
Internal energy at 298.15 K (Hartree): -424.18039
Enthalpy at 298.15 K (Hartree): -424.179446
Free energy at 298.15 K (Hartree): -424.226246
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1964.3899416131
Atomization energy at 298.15 K (kcal/mol): -1976.838465155
Atomization enthalpy at 298.15 K (kcal/mol): -1988.693365183
Atomization free energy at 298.15 K (kcal/mol): -1824.067634051