Molecule SMILES: O=C1C2OC2CC11CO1
Rotational constants A, B, C (GHz): 2.81832, 1.73, 1.28277
Dipole moment mu (Debye): 3.0865
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 960.5526
Zero-point vibrational energy (Hartree): 0.112264
Internal energy at 0 K (Hartree): -457.739806
Internal energy at 298.15 K (Hartree): -457.732636
Enthalpy at 298.15 K (Hartree): -457.731691
Free energy at 298.15 K (Hartree): -457.771677
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1546.0560466911
Atomization energy at 298.15 K (kcal/mol): -1554.8888633751
Atomization enthalpy at 298.15 K (kcal/mol): -1563.185159864
Atomization free energy at 298.15 K (kcal/mol): -1443.030364053