Molecule SMILES: c1c(c2c([nH]1)OCC2)N
Rotational constants A, B, C (GHz): 3.15084, 1.5396, 1.05118
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.1596
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1100.1745
Zero-point vibrational energy (Hartree): 0.138641
Internal energy at 0 K (Hartree): -418.023426
Internal energy at 298.15 K (Hartree): -418.015274
Enthalpy at 298.15 K (Hartree): -418.01433
Free energy at 298.15 K (Hartree): -418.055955
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1699.488272281
Atomization energy at 298.15 K (kcal/mol): -1709.481980615
Atomization enthalpy at 298.15 K (kcal/mol): -1718.964896623
Atomization free energy at 298.15 K (kcal/mol): -1583.400362299