Molecule SMILES: CC1=CN=C2C(O)CN12
Rotational constants A, B, C (GHz): 3.58436, 1.29186, 1.00474
Dipole moment mu (Debye): 3.7457
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1169.3747
Zero-point vibrational energy (Hartree): 0.137214
Internal energy at 0 K (Hartree): -418.009671
Internal energy at 298.15 K (Hartree): -418.001488
Enthalpy at 298.15 K (Hartree): -418.000544
Free energy at 298.15 K (Hartree): -418.042733
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1690.8568859861
Atomization energy at 298.15 K (kcal/mol): -1700.8311415411
Atomization enthalpy at 298.15 K (kcal/mol): -1710.314057549
Atomization free energy at 298.15 K (kcal/mol): -1575.103438301