Molecule SMILES: CC1OC(CO)=NC1C
Rotational constants A, B, C (GHz): 3.04708, 1.12731, 0.89959
Dipole moment mu (Debye): 3.391
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1340.3774
Zero-point vibrational energy (Hartree): 0.170221
Internal energy at 0 K (Hartree): -440.31187
Internal energy at 298.15 K (Hartree): -440.302257
Enthalpy at 298.15 K (Hartree): -440.301313
Free energy at 298.15 K (Hartree): -440.346901
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1892.0751769441
Atomization energy at 298.15 K (kcal/mol): -1903.8177528611
Atomization enthalpy at 298.15 K (kcal/mol): -1915.079656884
Atomization free energy at 298.15 K (kcal/mol): -1757.5529350691