Molecule SMILES: O=C1C2OC2C11COC1
Rotational constants A, B, C (GHz): 2.84593, 1.55979, 1.23319
Dipole moment mu (Debye): 2.802
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 998.1948
Zero-point vibrational energy (Hartree): 0.111548
Internal energy at 0 K (Hartree): -457.69918
Internal energy at 298.15 K (Hartree): -457.691699
Enthalpy at 298.15 K (Hartree): -457.690755
Free energy at 298.15 K (Hartree): -457.731755
Heat capacity at 298.15 K (cal/mol K): 27.327
Atomization energy at 0 K (kcal/mol): -1520.5628660571
Atomization energy at 298.15 K (kcal/mol): -1529.2005274421
Atomization enthalpy at 298.15 K (kcal/mol): -1537.4974514401
Atomization free energy at 298.15 K (kcal/mol): -1417.9789497551