Molecule SMILES: c1c(oc(n1)N)CO
Rotational constants A, B, C (GHz): 4.96041, 1.38517, 1.14874
Dipole moment mu (Debye): 2.4334
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 997.5846
Zero-point vibrational energy (Hartree): 0.108389
Internal energy at 0 K (Hartree): -415.88652
Internal energy at 298.15 K (Hartree): -415.878966
Enthalpy at 298.15 K (Hartree): -415.878022
Free energy at 298.15 K (Hartree): -415.918658
Heat capacity at 298.15 K (cal/mol K): 27.352
Atomization energy at 0 K (kcal/mol): -1381.093343226
Atomization energy at 298.15 K (kcal/mol): -1388.795388692
Atomization enthalpy at 298.15 K (kcal/mol): -1396.499944194
Atomization free energy at 298.15 K (kcal/mol): -1287.00213373