Molecule SMILES: OC1C2OC1C21CO1
Rotational constants A, B, C (GHz): 5.47303, 1.61771, 1.46472
Dipole moment mu (Debye): 2.0828
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 838.0189
Zero-point vibrational energy (Hartree): 0.106269
Internal energy at 0 K (Hartree): -419.562164
Internal energy at 298.15 K (Hartree): -419.555806
Enthalpy at 298.15 K (Hartree): -419.554862
Free energy at 298.15 K (Hartree): -419.592452
Heat capacity at 298.15 K (cal/mol K): 25.101
Atomization energy at 0 K (kcal/mol): -1338.4321438611
Atomization energy at 298.15 K (kcal/mol): -1346.8853176
Atomization enthalpy at 298.15 K (kcal/mol): -1354.589873102
Atomization free energy at 298.15 K (kcal/mol): -1243.540232881