Molecule SMILES: O=C1OCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.96749, 1.82379, 1.43756
Dipole moment mu (Debye): 5.2859
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 895.9281
Zero-point vibrational energy (Hartree): 0.114095
Internal energy at 0 K (Hartree): -457.756166
Internal energy at 298.15 K (Hartree): -457.749566
Enthalpy at 298.15 K (Hartree): -457.748622
Free energy at 298.15 K (Hartree): -457.787439
Heat capacity at 298.15 K (cal/mol K): 25.499
Atomization energy at 0 K (kcal/mol): -1556.3220939311
Atomization energy at 298.15 K (kcal/mol): -1565.5125907451
Atomization enthalpy at 298.15 K (kcal/mol): -1573.8095147431
Atomization free energy at 298.15 K (kcal/mol): -1452.921160911