Molecule SMILES: CNc1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 2.3759, 1.42601, 0.90963
Dipole moment mu (Debye): 3.2412
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1237.1122
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -471.226214
Internal energy at 298.15 K (Hartree): -471.217326
Enthalpy at 298.15 K (Hartree): -471.216382
Free energy at 298.15 K (Hartree): -471.259817
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1541.4595432661
Atomization energy at 298.15 K (kcal/mol): -1550.101597214
Atomization enthalpy at 298.15 K (kcal/mol): -1558.991517217
Atomization free energy at 298.15 K (kcal/mol): -1432.166928245