Molecule SMILES: c1c(c(n[nH]1)N)CCO
Rotational constants A, B, C (GHz): 3.18921, 1.21015, 0.91012
Dipole moment mu (Debye): 2.1798
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1248.1493
Zero-point vibrational energy (Hartree): 0.149646
Internal energy at 0 K (Hartree): -435.281658
Internal energy at 298.15 K (Hartree): -435.272731
Enthalpy at 298.15 K (Hartree): -435.271787
Free energy at 298.15 K (Hartree): -435.315739
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1712.584385111
Atomization energy at 298.15 K (kcal/mol): -1722.979699205
Atomization enthalpy at 298.15 K (kcal/mol): -1733.055611218
Atomization free energy at 298.15 K (kcal/mol): -1590.476781292