Molecule SMILES: C1OC23COC12CCC3
Rotational constants A, B, C (GHz): 2.47155, 1.84457, 1.75779
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 921.6341
Zero-point vibrational energy (Hartree): 0.161078
Internal energy at 0 K (Hartree): -422.987442
Internal energy at 298.15 K (Hartree): -422.980362
Enthalpy at 298.15 K (Hartree): -422.979418
Free energy at 298.15 K (Hartree): -423.01859
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1837.44047835
Atomization energy at 298.15 K (kcal/mol): -1849.8846093291
Atomization enthalpy at 298.15 K (kcal/mol): -1860.553517347
Atomization free energy at 298.15 K (kcal/mol): -1707.4752068331