Molecule SMILES: c1c(cnc(c1O)N)O
Rotational constants A, B, C (GHz): 3.18742, 1.36344, 0.9558
Dipole moment mu (Debye): 3.9539
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1144.6832
Zero-point vibrational energy (Hartree): 0.113794
Internal energy at 0 K (Hartree): -454.005099
Internal energy at 298.15 K (Hartree): -453.997053
Enthalpy at 298.15 K (Hartree): -453.996109
Free energy at 298.15 K (Hartree): -454.037119
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1551.654681989
Atomization energy at 298.15 K (kcal/mol): -1559.93717328
Atomization enthalpy at 298.15 K (kcal/mol): -1568.234097278
Atomization free energy at 298.15 K (kcal/mol): -1448.362308026