Molecule SMILES: O=C1COC2CCOC12
Rotational constants A, B, C (GHz): 2.96306, 1.63291, 1.24587
Dipole moment mu (Debye): 2.9656
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1004.3637
Zero-point vibrational energy (Hartree): 0.137187
Internal energy at 0 K (Hartree): -458.981931
Internal energy at 298.15 K (Hartree): -458.974483
Enthalpy at 298.15 K (Hartree): -458.973539
Free energy at 298.15 K (Hartree): -459.014521
Heat capacity at 298.15 K (cal/mol K): 27.882
Atomization energy at 0 K (kcal/mol): -1697.6490434021
Atomization energy at 298.15 K (kcal/mol): -1708.0845180721
Atomization enthalpy at 298.15 K (kcal/mol): -1717.56743408
Atomization free energy at 298.15 K (kcal/mol): -1581.703577963