Molecule SMILES: c1c(oc(n1)CCO)N
Rotational constants A, B, C (GHz): 6.13522, 0.76579, 0.68724
Dipole moment mu (Debye): 2.068
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1577.1744
Zero-point vibrational energy (Hartree): 0.136149
Internal energy at 0 K (Hartree): -455.17093
Internal energy at 298.15 K (Hartree): -455.161712
Enthalpy at 298.15 K (Hartree): -455.160768
Free energy at 298.15 K (Hartree): -455.20636
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1655.372507054
Atomization energy at 298.15 K (kcal/mol): -1664.6966632851
Atomization enthalpy at 298.15 K (kcal/mol): -1674.179579293
Atomization free energy at 298.15 K (kcal/mol): -1540.848977009