Molecule SMILES: CC1OC2COC12CO
Rotational constants A, B, C (GHz): 2.27737, 1.60131, 1.27648
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1075.2952
Zero-point vibrational energy (Hartree): 0.158234
Internal energy at 0 K (Hartree): -460.118779
Internal energy at 298.15 K (Hartree): -460.110017
Enthalpy at 298.15 K (Hartree): -460.109073
Free energy at 298.15 K (Hartree): -460.152413
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1783.1797751201
Atomization energy at 298.15 K (kcal/mol): -1794.5678084521
Atomization enthalpy at 298.15 K (kcal/mol): -1805.2367164701
Atomization free energy at 298.15 K (kcal/mol): -1654.5184673051