Molecule SMILES: CCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.8057, 1.6318, 1.52251
Dipole moment mu (Debye): 1.064
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 925.9872
Zero-point vibrational energy (Hartree): 0.154315
Internal energy at 0 K (Hartree): -384.915856
Internal energy at 298.15 K (Hartree): -384.908292
Enthalpy at 298.15 K (Hartree): -384.907348
Free energy at 298.15 K (Hartree): -384.948245
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1696.3676700241
Atomization energy at 298.15 K (kcal/mol): -1707.6189063941
Atomization enthalpy at 298.15 K (kcal/mol): -1717.695445916
Atomization free energy at 298.15 K (kcal/mol): -1576.308255581