Molecule SMILES: Cc1ccn(n1)CCO
Rotational constants A, B, C (GHz): 4.22004, 0.83624, 0.74079
Dipole moment mu (Debye): 0.802
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1549.8303
Zero-point vibrational energy (Hartree): 0.15978
Internal energy at 0 K (Hartree): -419.22966
Internal energy at 298.15 K (Hartree): -419.220275
Enthalpy at 298.15 K (Hartree): -419.219331
Free energy at 298.15 K (Hartree): -419.264995
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1828.559343473
Atomization energy at 298.15 K (kcal/mol): -1839.5564386981
Atomization enthalpy at 298.15 K (kcal/mol): -1850.225346716
Atomization free energy at 298.15 K (kcal/mol): -1700.861261973