Molecule SMILES: C(c1c(c(n[nH]1)O)N)O
Rotational constants A, B, C (GHz): 3.1379, 1.19523, 0.89513
Dipole moment mu (Debye): 0.4878
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1237.9888
Zero-point vibrational energy (Hartree): 0.125448
Internal energy at 0 K (Hartree): -471.21095
Internal energy at 298.15 K (Hartree): -471.201806
Enthalpy at 298.15 K (Hartree): -471.200861
Free energy at 298.15 K (Hartree): -471.245067
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1531.88124589
Atomization energy at 298.15 K (kcal/mol): -1540.362657534
Atomization enthalpy at 298.15 K (kcal/mol): -1549.251950028
Atomization free energy at 298.15 K (kcal/mol): -1422.911170495