Molecule SMILES: Cc1c(c(n[nH]1)NC)O
Rotational constants A, B, C (GHz): 3.24663, 1.21075, 0.89476
Dipole moment mu (Debye): 0.9293
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1297.6722
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -435.280734
Internal energy at 298.15 K (Hartree): -435.270829
Enthalpy at 298.15 K (Hartree): -435.269885
Free energy at 298.15 K (Hartree): -435.315732
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1712.004566795
Atomization energy at 298.15 K (kcal/mol): -1721.786177087
Atomization enthalpy at 298.15 K (kcal/mol): -1731.8620891
Atomization free energy at 298.15 K (kcal/mol): -1590.472388729