Molecule SMILES: c1c(ncc(n1)N)CO
Rotational constants A, B, C (GHz): 4.91343, 1.01771, 0.84807
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1301.6419
Zero-point vibrational energy (Hartree): 0.125863
Internal energy at 0 K (Hartree): -434.113902
Internal energy at 298.15 K (Hartree): -434.105562
Enthalpy at 298.15 K (Hartree): -434.104618
Free energy at 298.15 K (Hartree): -434.14742
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1607.658605221
Atomization energy at 298.15 K (kcal/mol): -1616.6451616101
Atomization enthalpy at 298.15 K (kcal/mol): -1625.535081613
Atomization free energy at 298.15 K (kcal/mol): -1498.568675607