Molecule SMILES: c1c(c([nH]n1)N)CCO
Rotational constants A, B, C (GHz): 2.9731, 1.24741, 0.93765
Dipole moment mu (Debye): 3.1645
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1231.8233
Zero-point vibrational energy (Hartree): 0.149854
Internal energy at 0 K (Hartree): -435.281413
Internal energy at 298.15 K (Hartree): -435.272538
Enthalpy at 298.15 K (Hartree): -435.271594
Free energy at 298.15 K (Hartree): -435.315263
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1712.430645406
Atomization energy at 298.15 K (kcal/mol): -1722.858589968
Atomization enthalpy at 298.15 K (kcal/mol): -1732.934501981
Atomization free energy at 298.15 K (kcal/mol): -1590.178087008