Molecule SMILES: Cc1cc(n[nH]1)CCO
Rotational constants A, B, C (GHz): 6.50152, 0.72607, 0.66184
Dipole moment mu (Debye): 2.7966
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1681.6733
Zero-point vibrational energy (Hartree): 0.159564
Internal energy at 0 K (Hartree): -419.233834
Internal energy at 298.15 K (Hartree): -419.224118
Enthalpy at 298.15 K (Hartree): -419.223174
Free energy at 298.15 K (Hartree): -419.270092
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1831.1785660391
Atomization energy at 298.15 K (kcal/mol): -1841.9679557851
Atomization enthalpy at 298.15 K (kcal/mol): -1852.636863803
Atomization free energy at 298.15 K (kcal/mol): -1704.059675346