Molecule SMILES: O=C1OC2C3OCC3C12
Rotational constants A, B, C (GHz): 3.12176, 1.70468, 1.55108
Dipole moment mu (Debye): 4.5257
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 881.5774
Zero-point vibrational energy (Hartree): 0.113993
Internal energy at 0 K (Hartree): -457.731737
Internal energy at 298.15 K (Hartree): -457.725251
Enthalpy at 298.15 K (Hartree): -457.724307
Free energy at 298.15 K (Hartree): -457.76299
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1540.9926765701
Atomization energy at 298.15 K (kcal/mol): -1550.2547094101
Atomization enthalpy at 298.15 K (kcal/mol): -1558.551633408
Atomization free energy at 298.15 K (kcal/mol): -1437.57919337