Molecule SMILES: CC1=NC(=N)OC(O)=C1
Rotational constants A, B, C (GHz): 2.11455, 1.8001, 0.97823
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1144.021
Zero-point vibrational energy (Hartree): 0.112114
Internal energy at 0 K (Hartree): -453.993345
Internal energy at 298.15 K (Hartree): -453.985213
Enthalpy at 298.15 K (Hartree): -453.984269
Free energy at 298.15 K (Hartree): -454.026377
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1544.278941203
Atomization energy at 298.15 K (kcal/mol): -1552.50746672
Atomization enthalpy at 298.15 K (kcal/mol): -1560.804390718
Atomization free energy at 298.15 K (kcal/mol): -1441.621606348