Molecule SMILES: Cn1ccc(c1N)CO
Rotational constants A, B, C (GHz): 2.93192, 1.30089, 0.94689
Dipole moment mu (Debye): 1.8746
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1245.9686
Zero-point vibrational energy (Hartree): 0.160466
Internal energy at 0 K (Hartree): -419.233723
Internal energy at 298.15 K (Hartree): -419.224385
Enthalpy at 298.15 K (Hartree): -419.223441
Free energy at 298.15 K (Hartree): -419.267726
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1831.10891254
Atomization energy at 298.15 K (kcal/mol): -1842.135500688
Atomization enthalpy at 298.15 K (kcal/mol): -1852.804408706
Atomization free energy at 298.15 K (kcal/mol): -1702.574989052