Molecule SMILES: O=C1OC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.07807, 1.59469, 1.21792
Dipole moment mu (Debye): 4.334
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 997.6332
Zero-point vibrational energy (Hartree): 0.112521
Internal energy at 0 K (Hartree): -457.760538
Internal energy at 298.15 K (Hartree): -457.753533
Enthalpy at 298.15 K (Hartree): -457.752589
Free energy at 298.15 K (Hartree): -457.79205
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1559.0655632791
Atomization energy at 298.15 K (kcal/mol): -1568.0019189481
Atomization enthalpy at 298.15 K (kcal/mol): -1576.298842946
Atomization free energy at 298.15 K (kcal/mol): -1455.8146049101