Molecule SMILES: c1cnccc1CCO
Rotational constants A, B, C (GHz): 4.69486, 0.84526, 0.76334
Dipole moment mu (Debye): 2.3173
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1471.4059
Zero-point vibrational energy (Hartree): 0.149774
Internal energy at 0 K (Hartree): -402.003694
Internal energy at 298.15 K (Hartree): -401.995357
Enthalpy at 298.15 K (Hartree): -401.994413
Free energy at 298.15 K (Hartree): -402.03767
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1835.7104360371
Atomization energy at 298.15 K (kcal/mol): -1846.477235459
Atomization enthalpy at 298.15 K (kcal/mol): -1856.553147472
Atomization free energy at 298.15 K (kcal/mol): -1714.153157611