Molecule SMILES: CCC12OC3C1OC23C
Rotational constants A, B, C (GHz): 2.80531, 1.35989, 1.30323
Dipole moment mu (Debye): 0.6539
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1109.9355
Zero-point vibrational energy (Hartree): 0.156264
Internal energy at 0 K (Hartree): -422.929232
Internal energy at 298.15 K (Hartree): -422.920528
Enthalpy at 298.15 K (Hartree): -422.919583
Free energy at 298.15 K (Hartree): -422.962558
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1800.9131794601
Atomization energy at 298.15 K (kcal/mol): -1812.338235823
Atomization enthalpy at 298.15 K (kcal/mol): -1823.006516332
Atomization free energy at 298.15 K (kcal/mol): -1672.314622545