Molecule SMILES: c1c2c(n[nH]1)OCCN2
Rotational constants A, B, C (GHz): 3.53798, 1.6354, 1.15752
Dipole moment mu (Debye): 3.066
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1004.7782
Zero-point vibrational energy (Hartree): 0.129003
Internal energy at 0 K (Hartree): -434.074515
Internal energy at 298.15 K (Hartree): -434.067685
Enthalpy at 298.15 K (Hartree): -434.066741
Free energy at 298.15 K (Hartree): -434.105609
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1582.942908238
Atomization energy at 298.15 K (kcal/mol): -1592.877003217
Atomization enthalpy at 298.15 K (kcal/mol): -1601.76692322
Atomization free energy at 298.15 K (kcal/mol): -1472.331896808