Molecule SMILES: CC1=NC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.64384, 1.52491, 1.46227
Dipole moment mu (Debye): 2.0782
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 945.2045
Zero-point vibrational energy (Hartree): 0.124935
Internal energy at 0 K (Hartree): -437.861528
Internal energy at 298.15 K (Hartree): -437.854547
Enthalpy at 298.15 K (Hartree): -437.853603
Free energy at 298.15 K (Hartree): -437.892937
Heat capacity at 298.15 K (cal/mol K): 27.154
Atomization energy at 0 K (kcal/mol): -1610.1667586941
Atomization energy at 298.15 K (kcal/mol): -1620.0067273231
Atomization enthalpy at 298.15 K (kcal/mol): -1628.896647326
Atomization free energy at 298.15 K (kcal/mol): -1500.113602765