Molecule SMILES: Cn1ccc(n1)CCO
Rotational constants A, B, C (GHz): 4.80063, 0.77992, 0.71304
Dipole moment mu (Debye): 2.9861
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1601.2816
Zero-point vibrational energy (Hartree): 0.159712
Internal energy at 0 K (Hartree): -419.226491
Internal energy at 298.15 K (Hartree): -419.216925
Enthalpy at 298.15 K (Hartree): -419.215981
Free energy at 298.15 K (Hartree): -419.262762
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1826.5707674521
Atomization energy at 298.15 K (kcal/mol): -1837.4542835481
Atomization enthalpy at 298.15 K (kcal/mol): -1848.123191566
Atomization free energy at 298.15 K (kcal/mol): -1699.4600343761