Molecule SMILES: Cn1c(cc(c1N)O)O
Rotational constants A, B, C (GHz): 2.47354, 1.5496, 0.96339
Dipole moment mu (Debye): 1.4759
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.1622
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1171.8165
Zero-point vibrational energy (Hartree): 0.134856
Internal energy at 0 K (Hartree): -455.160878
Internal energy at 298.15 K (Hartree): -455.150802
Enthalpy at 298.15 K (Hartree): -455.149858
Free energy at 298.15 K (Hartree): -455.195735
Heat capacity at 298.15 K (cal/mol K): 35.788
Atomization energy at 0 K (kcal/mol): -1649.0647865861
Atomization energy at 298.15 K (kcal/mol): -1657.850540095
Atomization enthalpy at 298.15 K (kcal/mol): -1667.333456103
Atomization free energy at 298.15 K (kcal/mol): -1534.181693884