Molecule SMILES: O=C1C2OC2C2COC12
Rotational constants A, B, C (GHz): 2.6261, 2.0065, 1.39784
Dipole moment mu (Debye): 4.2925
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 904.0384
Zero-point vibrational energy (Hartree): 0.113583
Internal energy at 0 K (Hartree): -457.731444
Internal energy at 298.15 K (Hartree): -457.724725
Enthalpy at 298.15 K (Hartree): -457.723781
Free energy at 298.15 K (Hartree): -457.762814
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1540.8088164331
Atomization energy at 298.15 K (kcal/mol): -1549.924639676
Atomization enthalpy at 298.15 K (kcal/mol): -1558.221563674
Atomization free energy at 298.15 K (kcal/mol): -1437.468751786