Molecule SMILES: c1nc(nnn1)CCO
Rotational constants A, B, C (GHz): 5.25793, 0.89879, 0.77688
Dipole moment mu (Debye): 3.1922
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1376.8551
Zero-point vibrational energy (Hartree): 0.112328
Internal energy at 0 K (Hartree): -450.094197
Internal energy at 298.15 K (Hartree): -450.085936
Enthalpy at 298.15 K (Hartree): -450.084992
Free energy at 298.15 K (Hartree): -450.128534
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1446.6893690321
Atomization energy at 298.15 K (kcal/mol): -1454.8363183791
Atomization enthalpy at 298.15 K (kcal/mol): -1463.1332423771
Atomization free energy at 298.15 K (kcal/mol): -1344.490743256