Molecule SMILES: Cc1c(nccn1)OC
Rotational constants A, B, C (GHz): 2.58018, 1.6522, 1.01999
Dipole moment mu (Debye): 1.4274
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1143.5384
Zero-point vibrational energy (Hartree): 0.13674
Internal energy at 0 K (Hartree): -418.066352
Internal energy at 298.15 K (Hartree): -418.05799
Enthalpy at 298.15 K (Hartree): -418.057046
Free energy at 298.15 K (Hartree): -418.099501
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1726.424723615
Atomization energy at 298.15 K (kcal/mol): -1736.2866550591
Atomization enthalpy at 298.15 K (kcal/mol): -1745.769571067
Atomization free energy at 298.15 K (kcal/mol): -1610.725869213