Molecule SMILES: c1c(oc(n1)CO)N
Rotational constants A, B, C (GHz): 5.01092, 1.37361, 1.16375
Dipole moment mu (Debye): 2.7626
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 997.3175
Zero-point vibrational energy (Hartree): 0.108167
Internal energy at 0 K (Hartree): -415.880357
Internal energy at 298.15 K (Hartree): -415.872709
Enthalpy at 298.15 K (Hartree): -415.871765
Free energy at 298.15 K (Hartree): -415.912896
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1377.226005259
Atomization energy at 298.15 K (kcal/mol): -1384.869064879
Atomization enthalpy at 298.15 K (kcal/mol): -1392.573620381
Atomization free energy at 298.15 K (kcal/mol): -1283.386426872