Molecule SMILES: CN=C1OC=NC(O)=C1
Rotational constants A, B, C (GHz): 4.14649, 1.15318, 0.90735
Dipole moment mu (Debye): 2.6708
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1222.2441
Zero-point vibrational energy (Hartree): 0.11279
Internal energy at 0 K (Hartree): -453.9841
Internal energy at 298.15 K (Hartree): -453.975906
Enthalpy at 298.15 K (Hartree): -453.974962
Free energy at 298.15 K (Hartree): -454.018144
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1538.477620498
Atomization energy at 298.15 K (kcal/mol): -1546.667240457
Atomization enthalpy at 298.15 K (kcal/mol): -1554.964164455
Atomization free energy at 298.15 K (kcal/mol): -1436.455324751