Molecule SMILES: Cn1c(c(nc1O)N)O
Rotational constants A, B, C (GHz): 2.40643, 1.64817, 0.98848
Dipole moment mu (Debye): 1.5103
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.1656
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1137.1956
Zero-point vibrational energy (Hartree): 0.124347
Internal energy at 0 K (Hartree): -471.234018
Internal energy at 298.15 K (Hartree): -471.224563
Enthalpy at 298.15 K (Hartree): -471.223618
Free energy at 298.15 K (Hartree): -471.268383
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1546.356623502
Atomization energy at 298.15 K (kcal/mol): -1554.642879847
Atomization enthalpy at 298.15 K (kcal/mol): -1563.532172341
Atomization free energy at 298.15 K (kcal/mol): -1437.542170339