Molecule SMILES: CC1C2OC(CO)=NC12
Rotational constants A, B, C (GHz): 3.3217, 1.17428, 1.13283
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1163.5037
Zero-point vibrational energy (Hartree): 0.147533
Internal energy at 0 K (Hartree): -439.081364
Internal energy at 298.15 K (Hartree): -439.072761
Enthalpy at 298.15 K (Hartree): -439.071817
Free energy at 298.15 K (Hartree): -439.115008
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1747.7732073041
Atomization energy at 298.15 K (kcal/mol): -1758.372461823
Atomization enthalpy at 298.15 K (kcal/mol): -1768.448373836
Atomization free energy at 298.15 K (kcal/mol): -1625.751572218