Molecule SMILES: COc1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 2.34999, 1.49407, 0.92331
Dipole moment mu (Debye): 2.469
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1200.522
Zero-point vibrational energy (Hartree): 0.112148
Internal energy at 0 K (Hartree): -491.098179
Internal energy at 298.15 K (Hartree): -491.089378
Enthalpy at 298.15 K (Hartree): -491.088434
Free energy at 298.15 K (Hartree): -491.131921
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1473.3873669461
Atomization energy at 298.15 K (kcal/mol): -1481.195461433
Atomization enthalpy at 298.15 K (kcal/mol): -1489.4923854311
Atomization free energy at 298.15 K (kcal/mol): -1370.919539809