Molecule SMILES: Cn1cc(nc1)CCO
Rotational constants A, B, C (GHz): 5.485, 0.7432, 0.69425
Dipole moment mu (Debye): 4.0205
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1638.6413
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -419.242248
Internal energy at 298.15 K (Hartree): -419.232816
Enthalpy at 298.15 K (Hartree): -419.231871
Free energy at 298.15 K (Hartree): -419.277684
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1836.458426765
Atomization energy at 298.15 K (kcal/mol): -1847.426029067
Atomization enthalpy at 298.15 K (kcal/mol): -1858.094309576
Atomization free energy at 298.15 K (kcal/mol): -1708.823723674