Molecule SMILES: O=C1C2CC1OCOC2
Rotational constants A, B, C (GHz): 2.38797, 1.79121, 1.56704
Dipole moment mu (Debye): 1.8402
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 931.7272
Zero-point vibrational energy (Hartree): 0.13752
Internal energy at 0 K (Hartree): -458.954866
Internal energy at 298.15 K (Hartree): -458.947725
Enthalpy at 298.15 K (Hartree): -458.946781
Free energy at 298.15 K (Hartree): -458.986312
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1680.6655123171
Atomization energy at 298.15 K (kcal/mol): -1691.29363225
Atomization enthalpy at 298.15 K (kcal/mol): -1700.776548258
Atomization free energy at 298.15 K (kcal/mol): -1564.0021765821