Molecule SMILES: CC(O)C1OC(=N)C1C
Rotational constants A, B, C (GHz): 2.7063, 1.21644, 0.92081
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1301.8873
Zero-point vibrational energy (Hartree): 0.169188
Internal energy at 0 K (Hartree): -440.29079
Internal energy at 298.15 K (Hartree): -440.280919
Enthalpy at 298.15 K (Hartree): -440.279975
Free energy at 298.15 K (Hartree): -440.325654
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -1878.8472872241
Atomization energy at 298.15 K (kcal/mol): -1890.427965819
Atomization enthalpy at 298.15 K (kcal/mol): -1901.689869842
Atomization free energy at 298.15 K (kcal/mol): -1744.220251346