Molecule SMILES: C(c1c(n[nH]c1O)N)O
Rotational constants A, B, C (GHz): 2.38899, 1.57022, 0.97262
Dipole moment mu (Debye): 2.3833
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1147.5974
Zero-point vibrational energy (Hartree): 0.126217
Internal energy at 0 K (Hartree): -471.217492
Internal energy at 298.15 K (Hartree): -471.208892
Enthalpy at 298.15 K (Hartree): -471.207948
Free energy at 298.15 K (Hartree): -471.250524
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1535.986409768
Atomization energy at 298.15 K (kcal/mol): -1544.809186308
Atomization enthalpy at 298.15 K (kcal/mol): -1553.699106311
Atomization free energy at 298.15 K (kcal/mol): -1426.335487108