Molecule SMILES: CC1C(O)C2=NC=CN12
Rotational constants A, B, C (GHz): 3.10447, 1.51649, 1.10956
Dipole moment mu (Debye): 3.6279
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1080.6486
Zero-point vibrational energy (Hartree): 0.137407
Internal energy at 0 K (Hartree): -418.009279
Internal energy at 298.15 K (Hartree): -418.001317
Enthalpy at 298.15 K (Hartree): -418.000373
Free energy at 298.15 K (Hartree): -418.041942
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1690.610902458
Atomization energy at 298.15 K (kcal/mol): -1700.723837502
Atomization enthalpy at 298.15 K (kcal/mol): -1710.20675351
Atomization free energy at 298.15 K (kcal/mol): -1574.607078682