Molecule SMILES: CC1=NC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.69996, 1.40614, 1.23565
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1000.9292
Zero-point vibrational energy (Hartree): 0.125321
Internal energy at 0 K (Hartree): -437.836117
Internal energy at 298.15 K (Hartree): -437.829318
Enthalpy at 298.15 K (Hartree): -437.828373
Free energy at 298.15 K (Hartree): -437.867254
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1594.221127495
Atomization energy at 298.15 K (kcal/mol): -1604.175302762
Atomization enthalpy at 298.15 K (kcal/mol): -1613.064595256
Atomization free energy at 298.15 K (kcal/mol): -1483.997289118