Molecule SMILES: CC1=NC=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.18935, 1.43595, 0.99618
Dipole moment mu (Debye): 2.6972
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1124.3528
Zero-point vibrational energy (Hartree): 0.112188
Internal energy at 0 K (Hartree): -453.979793
Internal energy at 298.15 K (Hartree): -453.971728
Enthalpy at 298.15 K (Hartree): -453.970783
Free energy at 298.15 K (Hartree): -454.012354
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1535.774939235
Atomization energy at 298.15 K (kcal/mol): -1544.045507855
Atomization enthalpy at 298.15 K (kcal/mol): -1552.341804344
Atomization free energy at 298.15 K (kcal/mol): -1432.822047641