Molecule SMILES: CC1OC(=N)CC2OC12
Rotational constants A, B, C (GHz): 2.58675, 1.64523, 1.19296
Dipole moment mu (Debye): 2.3951
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1058.1091
Zero-point vibrational energy (Hartree): 0.148399
Internal energy at 0 K (Hartree): -439.083659
Internal energy at 298.15 K (Hartree): -439.075671
Enthalpy at 298.15 K (Hartree): -439.074727
Free energy at 298.15 K (Hartree): -439.116478
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1749.2133404591
Atomization energy at 298.15 K (kcal/mol): -1760.1985130131
Atomization enthalpy at 298.15 K (kcal/mol): -1770.274425026
Atomization free energy at 298.15 K (kcal/mol): -1626.674010448