Molecule SMILES: c1c(c(cnc1O)O)N
Rotational constants A, B, C (GHz): 3.24116, 1.36106, 0.95915
Dipole moment mu (Debye): 2.4201
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1139.0403
Zero-point vibrational energy (Hartree): 0.114478
Internal energy at 0 K (Hartree): -454.017032
Internal energy at 298.15 K (Hartree): -454.009191
Enthalpy at 298.15 K (Hartree): -454.008247
Free energy at 298.15 K (Hartree): -454.048862
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1559.142746886
Atomization energy at 298.15 K (kcal/mol): -1567.553877522
Atomization enthalpy at 298.15 K (kcal/mol): -1575.85080152
Atomization free energy at 298.15 K (kcal/mol): -1455.731146213