Molecule SMILES: CNc1c(oc(n1)N)O
Rotational constants A, B, C (GHz): 2.38155, 1.42833, 0.91201
Dipole moment mu (Debye): 1.0004
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1237.1401
Zero-point vibrational energy (Hartree): 0.124788
Internal energy at 0 K (Hartree): -471.222977
Internal energy at 298.15 K (Hartree): -471.213954
Enthalpy at 298.15 K (Hartree): -471.21301
Free energy at 298.15 K (Hartree): -471.256782
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1539.4282966331
Atomization energy at 298.15 K (kcal/mol): -1547.985636866
Atomization enthalpy at 298.15 K (kcal/mol): -1556.875556869
Atomization free energy at 298.15 K (kcal/mol): -1430.26243843