Molecule SMILES: Cc1c([nH]c(n1)NC)O
Rotational constants A, B, C (GHz): 3.25127, 1.11958, 0.85882
Dipole moment mu (Debye): 2.0752
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1351.7644
Zero-point vibrational energy (Hartree): 0.147295
Internal energy at 0 K (Hartree): -435.300741
Internal energy at 298.15 K (Hartree): -435.290757
Enthalpy at 298.15 K (Hartree): -435.289813
Free energy at 298.15 K (Hartree): -435.336303
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1724.559139358
Atomization energy at 298.15 K (kcal/mol): -1734.291176439
Atomization enthalpy at 298.15 K (kcal/mol): -1744.367088452
Atomization free energy at 298.15 K (kcal/mol): -1603.380876368