Molecule SMILES: Cc1c(ncc(n1)N)O
Rotational constants A, B, C (GHz): 3.07268, 1.43352, 0.9843
Dipole moment mu (Debye): 1.5908
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1150.5942
Zero-point vibrational energy (Hartree): 0.125512
Internal energy at 0 K (Hartree): -434.139503
Internal energy at 298.15 K (Hartree): -434.131277
Enthalpy at 298.15 K (Hartree): -434.130333
Free energy at 298.15 K (Hartree): -434.172091
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1623.72346313
Atomization energy at 298.15 K (kcal/mol): -1632.781555545
Atomization enthalpy at 298.15 K (kcal/mol): -1641.671475548
Atomization free energy at 298.15 K (kcal/mol): -1514.049950146