Molecule SMILES: CC1COC(=N)C(O)C1
Rotational constants A, B, C (GHz): 2.76977, 1.30885, 0.93838
Dipole moment mu (Debye): 3.3078
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1262.2808
Zero-point vibrational energy (Hartree): 0.171985
Internal energy at 0 K (Hartree): -440.311052
Internal energy at 298.15 K (Hartree): -440.302306
Enthalpy at 298.15 K (Hartree): -440.301362
Free energy at 298.15 K (Hartree): -440.344291
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1891.5618745821
Atomization energy at 298.15 K (kcal/mol): -1903.848500802
Atomization enthalpy at 298.15 K (kcal/mol): -1915.110404825
Atomization free energy at 298.15 K (kcal/mol): -1755.915136579