Molecule SMILES: Cn1cc(cn1)CCO
Rotational constants A, B, C (GHz): 5.30502, 0.73846, 0.68804
Dipole moment mu (Debye): 2.3704
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1647.6505
Zero-point vibrational energy (Hartree): 0.159931
Internal energy at 0 K (Hartree): -419.223779
Internal energy at 298.15 K (Hartree): -419.214257
Enthalpy at 298.15 K (Hartree): -419.213313
Free energy at 298.15 K (Hartree): -419.259608
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1824.868963044
Atomization energy at 298.15 K (kcal/mol): -1835.780089536
Atomization enthalpy at 298.15 K (kcal/mol): -1846.448997554
Atomization free energy at 298.15 K (kcal/mol): -1697.4808709901