Molecule SMILES: c1cnc([nH]1)CCO
Rotational constants A, B, C (GHz): 6.56802, 1.06047, 0.98302
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1165.3907
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -379.956679
Internal energy at 298.15 K (Hartree): -379.948927
Enthalpy at 298.15 K (Hartree): -379.947983
Free energy at 298.15 K (Hartree): -379.989978
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1561.451980006
Atomization energy at 298.15 K (kcal/mol): -1570.807511687
Atomization enthalpy at 298.15 K (kcal/mol): -1579.698059199
Atomization free energy at 298.15 K (kcal/mol): -1454.974370359