Molecule SMILES: CNC1=NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.42386, 1.25535, 1.18669
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1108.6031
Zero-point vibrational energy (Hartree): 0.136545
Internal energy at 0 K (Hartree): -455.133144
Internal energy at 298.15 K (Hartree): -455.124689
Enthalpy at 298.15 K (Hartree): -455.123745
Free energy at 298.15 K (Hartree): -455.166332
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1631.66145198
Atomization energy at 298.15 K (kcal/mol): -1641.464397578
Atomization enthalpy at 298.15 K (kcal/mol): -1650.947313586
Atomization free energy at 298.15 K (kcal/mol): -1515.731046757