Molecule SMILES: CCOC1CCC1
Rotational constants A, B, C (GHz): 7.80496, 1.31416, 1.21047
Dipole moment mu (Debye): 0.9383
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1043.0122
Zero-point vibrational energy (Hartree): 0.171288
Internal energy at 0 K (Hartree): -310.906553
Internal energy at 298.15 K (Hartree): -310.898654
Enthalpy at 298.15 K (Hartree): -310.89771
Free energy at 298.15 K (Hartree): -310.939067
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1730.711237594
Atomization energy at 298.15 K (kcal/mol): -1742.640811193
Atomization enthalpy at 298.15 K (kcal/mol): -1753.310974229
Atomization free energy at 298.15 K (kcal/mol): -1606.742442081