Molecule SMILES: Cc1cc([nH]n1)CCO
Rotational constants A, B, C (GHz): 5.18479, 0.74103, 0.6896
Dipole moment mu (Debye): 2.1536
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1650.5929
Zero-point vibrational energy (Hartree): 0.159754
Internal energy at 0 K (Hartree): -419.234225
Internal energy at 298.15 K (Hartree): -419.224639
Enthalpy at 298.15 K (Hartree): -419.223695
Free energy at 298.15 K (Hartree): -419.269941
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1831.423922058
Atomization energy at 298.15 K (kcal/mol): -1842.2948879741
Atomization enthalpy at 298.15 K (kcal/mol): -1852.963795992
Atomization free energy at 298.15 K (kcal/mol): -1703.964921487