Molecule SMILES: O=C1CC2OC12
Rotational constants A, B, C (GHz): 8.31088, 3.61027, 2.9094
Dipole moment mu (Debye): 2.7712
Isotropic polarizability alpha (Bohr^3): 43.08
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 444.2643
Zero-point vibrational energy (Hartree): 0.072489
Internal energy at 0 K (Hartree): -305.134491
Internal energy at 298.15 K (Hartree): -305.129673
Enthalpy at 298.15 K (Hartree): -305.128729
Free energy at 298.15 K (Hartree): -305.162619
Heat capacity at 298.15 K (cal/mol K): 17.466
Atomization energy at 0 K (kcal/mol): -1014.7780618771
Atomization energy at 298.15 K (kcal/mol): -1020.642760991
Atomization enthalpy at 298.15 K (kcal/mol): -1025.976587491
Atomization free energy at 298.15 K (kcal/mol): -950.411953711