Molecule SMILES: CCN=C1OCC2OC12
Rotational constants A, B, C (GHz): 4.56521, 0.95123, 0.84824
Dipole moment mu (Debye): 2.8348
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1393.7216
Zero-point vibrational energy (Hartree): 0.147446
Internal energy at 0 K (Hartree): -439.07723
Internal energy at 298.15 K (Hartree): -439.068819
Enthalpy at 298.15 K (Hartree): -439.067875
Free energy at 298.15 K (Hartree): -439.111547
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1745.179085098
Atomization energy at 298.15 K (kcal/mol): -1755.898821345
Atomization enthalpy at 298.15 K (kcal/mol): -1765.974733358
Atomization free energy at 298.15 K (kcal/mol): -1623.579763569