Molecule SMILES: Cc1c(c(n(n1)C)N)O
Rotational constants A, B, C (GHz): 2.37347, 1.59692, 0.9703
Dipole moment mu (Debye): 1.7194
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1205.6767
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -435.284476
Internal energy at 298.15 K (Hartree): -435.274367
Enthalpy at 298.15 K (Hartree): -435.273423
Free energy at 298.15 K (Hartree): -435.31951
Heat capacity at 298.15 K (cal/mol K): 35.411
Atomization energy at 0 K (kcal/mol): -1714.352705473
Atomization energy at 298.15 K (kcal/mol): -1724.006303929
Atomization enthalpy at 298.15 K (kcal/mol): -1734.082215942
Atomization free energy at 298.15 K (kcal/mol): -1592.843117731