Molecule SMILES: Cn1c(c(nc1O)O)N
Rotational constants A, B, C (GHz): 2.39872, 1.65026, 0.98892
Dipole moment mu (Debye): 0.6936
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1134.5421
Zero-point vibrational energy (Hartree): 0.12481
Internal energy at 0 K (Hartree): -471.240039
Internal energy at 298.15 K (Hartree): -471.230786
Enthalpy at 298.15 K (Hartree): -471.229841
Free energy at 298.15 K (Hartree): -471.273958
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1550.134855191
Atomization energy at 298.15 K (kcal/mol): -1558.5478683541
Atomization enthalpy at 298.15 K (kcal/mol): -1567.4371608481
Atomization free energy at 298.15 K (kcal/mol): -1441.040533014