Molecule SMILES: c1ncnc(n1)CCO
Rotational constants A, B, C (GHz): 4.93686, 0.89753, 0.81169
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1372.8188
Zero-point vibrational energy (Hartree): 0.126207
Internal energy at 0 K (Hartree): -434.110991
Internal energy at 298.15 K (Hartree): -434.102768
Enthalpy at 298.15 K (Hartree): -434.101824
Free energy at 298.15 K (Hartree): -434.145428
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1605.8319265221
Atomization energy at 298.15 K (kcal/mol): -1614.8919014641
Atomization enthalpy at 298.15 K (kcal/mol): -1623.781821467
Atomization free energy at 298.15 K (kcal/mol): -1497.318677679