Molecule SMILES: CCC(OC)C1OC1C
Rotational constants A, B, C (GHz): 2.12075, 1.13998, 0.87479
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1461.4201
Zero-point vibrational energy (Hartree): 0.202568
Internal energy at 0 K (Hartree): -425.403703
Internal energy at 298.15 K (Hartree): -425.392733
Enthalpy at 298.15 K (Hartree): -425.391789
Free energy at 298.15 K (Hartree): -425.440268
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2097.9627623711
Atomization energy at 298.15 K (kcal/mol): -2111.5200943161
Atomization enthalpy at 298.15 K (kcal/mol): -2124.560986354
Atomization free energy at 298.15 K (kcal/mol): -1944.654783563