Molecule SMILES: COc1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 2.49136, 1.43057, 0.94873
Dipole moment mu (Debye): 2.4219
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1187.5482
Zero-point vibrational energy (Hartree): 0.112484
Internal energy at 0 K (Hartree): -491.098072
Internal energy at 298.15 K (Hartree): -491.089339
Enthalpy at 298.15 K (Hartree): -491.088395
Free energy at 298.15 K (Hartree): -491.131681
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1473.320223483
Atomization energy at 298.15 K (kcal/mol): -1481.1709885821
Atomization enthalpy at 298.15 K (kcal/mol): -1489.4679125801
Atomization free energy at 298.15 K (kcal/mol): -1370.768937649