Molecule SMILES: c1c2c(c[nH]1)OCCN2
Rotational constants A, B, C (GHz): 3.49921, 1.58815, 1.1298
Dipole moment mu (Debye): 1.5569
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1039.5246
Zero-point vibrational energy (Hartree): 0.140039
Internal energy at 0 K (Hartree): -418.027752
Internal energy at 298.15 K (Hartree): -418.020599
Enthalpy at 298.15 K (Hartree): -418.019654
Free energy at 298.15 K (Hartree): -418.059064
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1702.2028762151
Atomization energy at 298.15 K (kcal/mol): -1712.8234660401
Atomization enthalpy at 298.15 K (kcal/mol): -1722.305754539
Atomization free energy at 298.15 K (kcal/mol): -1585.35128778