Molecule SMILES: Cc1c(cnc(n1)C)O
Rotational constants A, B, C (GHz): 3.06644, 1.397, 0.97134
Dipole moment mu (Debye): 2.7056
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1193.1347
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -418.07899
Internal energy at 298.15 K (Hartree): -418.070129
Enthalpy at 298.15 K (Hartree): -418.069184
Free energy at 298.15 K (Hartree): -418.113353
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1734.355182357
Atomization energy at 298.15 K (kcal/mol): -1743.9039868101
Atomization enthalpy at 298.15 K (kcal/mol): -1753.386275309
Atomization free energy at 298.15 K (kcal/mol): -1619.418123881