Molecule SMILES: OC1C(=N)OCC11CO1
Rotational constants A, B, C (GHz): 2.81359, 1.57821, 1.12969
Dipole moment mu (Debye): 2.293
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1045.3872
Zero-point vibrational energy (Hartree): 0.124326
Internal energy at 0 K (Hartree): -475.009161
Internal energy at 298.15 K (Hartree): -475.001291
Enthalpy at 298.15 K (Hartree): -475.000347
Free energy at 298.15 K (Hartree): -475.041697
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1566.1319421281
Atomization energy at 298.15 K (kcal/mol): -1575.413427747
Atomization enthalpy at 298.15 K (kcal/mol): -1584.30334775
Atomization free energy at 298.15 K (kcal/mol): -1456.52996517