Molecule SMILES: c1nc(c(o1)N)CCO
Rotational constants A, B, C (GHz): 3.22318, 0.97922, 0.79372
Dipole moment mu (Debye): 2.5023
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1399.1426
Zero-point vibrational energy (Hartree): 0.136446
Internal energy at 0 K (Hartree): -455.167888
Internal energy at 298.15 K (Hartree): -455.158823
Enthalpy at 298.15 K (Hartree): -455.157879
Free energy at 298.15 K (Hartree): -455.202709
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1653.4636246761
Atomization energy at 298.15 K (kcal/mol): -1662.883789784
Atomization enthalpy at 298.15 K (kcal/mol): -1672.366705792
Atomization free energy at 298.15 K (kcal/mol): -1538.5579416501