Molecule SMILES: O=C1OC2C1C21COC1
Rotational constants A, B, C (GHz): 4.19154, 1.16094, 1.10617
Dipole moment mu (Debye): 3.4581
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1089.4816
Zero-point vibrational energy (Hartree): 0.112346
Internal energy at 0 K (Hartree): -457.722655
Internal energy at 298.15 K (Hartree): -457.715411
Enthalpy at 298.15 K (Hartree): -457.714467
Free energy at 298.15 K (Hartree): -457.754951
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1535.2936398321
Atomization energy at 298.15 K (kcal/mol): -1544.0800208501
Atomization enthalpy at 298.15 K (kcal/mol): -1552.376944848
Atomization free energy at 298.15 K (kcal/mol): -1432.5346485191