Molecule SMILES: Cc1cn(cn1)CCO
Rotational constants A, B, C (GHz): 4.89965, 0.78097, 0.71535
Dipole moment mu (Debye): 3.471
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1596.0562
Zero-point vibrational energy (Hartree): 0.159654
Internal energy at 0 K (Hartree): -419.242919
Internal energy at 298.15 K (Hartree): -419.233435
Enthalpy at 298.15 K (Hartree): -419.232491
Free energy at 298.15 K (Hartree): -419.278301
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1836.879485304
Atomization energy at 298.15 K (kcal/mol): -1847.814457138
Atomization enthalpy at 298.15 K (kcal/mol): -1858.483365156
Atomization free energy at 298.15 K (kcal/mol): -1709.210896727