Molecule SMILES: c1cc(cc(c1)N)CO
Rotational constants A, B, C (GHz): 2.74604, 1.23899, 0.87321
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1299.8497
Zero-point vibrational energy (Hartree): 0.149702
Internal energy at 0 K (Hartree): -402.012151
Internal energy at 298.15 K (Hartree): -402.003726
Enthalpy at 298.15 K (Hartree): -402.002782
Free energy at 298.15 K (Hartree): -402.045329
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1841.01727965
Atomization energy at 298.15 K (kcal/mol): -1851.72885828
Atomization enthalpy at 298.15 K (kcal/mol): -1861.804770293
Atomization free energy at 298.15 K (kcal/mol): -1718.959249042