Molecule SMILES: ON=C1CC2OCOC12
Rotational constants A, B, C (GHz): 3.65341, 1.20965, 1.06949
Dipole moment mu (Debye): 1.1885
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1117.3848
Zero-point vibrational energy (Hartree): 0.124501
Internal energy at 0 K (Hartree): -474.958657
Internal energy at 298.15 K (Hartree): -474.951049
Enthalpy at 298.15 K (Hartree): -474.950105
Free energy at 298.15 K (Hartree): -474.991316
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1534.4402275921
Atomization energy at 298.15 K (kcal/mol): -1543.886120569
Atomization enthalpy at 298.15 K (kcal/mol): -1552.776040572
Atomization free energy at 298.15 K (kcal/mol): -1424.915434241