Molecule SMILES: CC1OC(=N)C1(O)C=O
Rotational constants A, B, C (GHz): 1.87788, 1.65466, 1.36768
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1050.9897
Zero-point vibrational energy (Hartree): 0.121279
Internal energy at 0 K (Hartree): -475.026163
Internal energy at 298.15 K (Hartree): -475.016919
Enthalpy at 298.15 K (Hartree): -475.015975
Free energy at 298.15 K (Hartree): -475.060336
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1576.800850146
Atomization energy at 298.15 K (kcal/mol): -1585.220138399
Atomization enthalpy at 298.15 K (kcal/mol): -1594.110058402
Atomization free energy at 298.15 K (kcal/mol): -1468.2261054211