Molecule SMILES: CC1(O)C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.27299, 1.58217, 1.32123
Dipole moment mu (Debye): 3.1433
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1031.2068
Zero-point vibrational energy (Hartree): 0.121524
Internal energy at 0 K (Hartree): -475.022169
Internal energy at 298.15 K (Hartree): -475.01319
Enthalpy at 298.15 K (Hartree): -475.012245
Free energy at 298.15 K (Hartree): -475.056225
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1574.2945792001
Atomization energy at 298.15 K (kcal/mol): -1582.880157338
Atomization enthalpy at 298.15 K (kcal/mol): -1591.769449832
Atomization free energy at 298.15 K (kcal/mol): -1465.646415922