Molecule SMILES: COC1OCC2CC12O
Rotational constants A, B, C (GHz): 2.5244, 1.50877, 1.13642
Dipole moment mu (Debye): 0.2553
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1131.2394
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -460.141883
Internal energy at 298.15 K (Hartree): -460.133121
Enthalpy at 298.15 K (Hartree): -460.132177
Free energy at 298.15 K (Hartree): -460.17527
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1797.6777430561
Atomization energy at 298.15 K (kcal/mol): -1809.065776388
Atomization enthalpy at 298.15 K (kcal/mol): -1819.734684406
Atomization free energy at 298.15 K (kcal/mol): -1668.861440518