Molecule SMILES: Cc1c(cn(c1N)C)O
Rotational constants A, B, C (GHz): 2.39791, 1.52337, 0.94724
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1236.6225
Zero-point vibrational energy (Hartree): 0.158273
Internal energy at 0 K (Hartree): -419.235991
Internal energy at 298.15 K (Hartree): -419.22561
Enthalpy at 298.15 K (Hartree): -419.224666
Free energy at 298.15 K (Hartree): -419.271536
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1832.5321029521
Atomization energy at 298.15 K (kcal/mol): -1842.904199213
Atomization enthalpy at 298.15 K (kcal/mol): -1853.573107231
Atomization free energy at 298.15 K (kcal/mol): -1704.965798342