Molecule SMILES: CN1C(=N)OC(O)=C1O
Rotational constants A, B, C (GHz): 2.42578, 1.69378, 1.00641
Dipole moment mu (Debye): 3.5753
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1105.4664
Zero-point vibrational energy (Hartree): 0.111241
Internal energy at 0 K (Hartree): -491.089744
Internal energy at 298.15 K (Hartree): -491.080556
Enthalpy at 298.15 K (Hartree): -491.079612
Free energy at 298.15 K (Hartree): -491.124131
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1468.094328531
Atomization energy at 298.15 K (kcal/mol): -1475.659577035
Atomization enthalpy at 298.15 K (kcal/mol): -1483.956501033
Atomization free energy at 298.15 K (kcal/mol): -1366.031244699