Molecule SMILES: COC1COC1CCO
Rotational constants A, B, C (GHz): 2.89274, 0.86053, 0.71517
Dipole moment mu (Debye): 3.202
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1620.2602
Zero-point vibrational energy (Hartree): 0.180601
Internal energy at 0 K (Hartree): -461.322057
Internal energy at 298.15 K (Hartree): -461.311754
Enthalpy at 298.15 K (Hartree): -461.31081
Free energy at 298.15 K (Hartree): -461.358563
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1910.3959297081
Atomization energy at 298.15 K (kcal/mol): -1922.594077159
Atomization enthalpy at 298.15 K (kcal/mol): -1934.448977187
Atomization free energy at 298.15 K (kcal/mol): -1770.165865969