Molecule SMILES: Cc1cc(ccn1)CO
Rotational constants A, B, C (GHz): 2.84213, 1.22457, 0.87399
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1308.811
Zero-point vibrational energy (Hartree): 0.148643
Internal energy at 0 K (Hartree): -402.011831
Internal energy at 298.15 K (Hartree): -402.003142
Enthalpy at 298.15 K (Hartree): -402.002198
Free energy at 298.15 K (Hartree): -402.046131
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1840.81647677
Atomization energy at 298.15 K (kcal/mol): -1851.3623930241
Atomization enthalpy at 298.15 K (kcal/mol): -1861.438305037
Atomization free energy at 298.15 K (kcal/mol): -1719.4625112601