Molecule SMILES: Cc1cc(ccc1N)O
Rotational constants A, B, C (GHz): 3.03006, 1.31341, 0.92251
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1238.5692
Zero-point vibrational energy (Hartree): 0.148693
Internal energy at 0 K (Hartree): -402.02252
Internal energy at 298.15 K (Hartree): -402.013951
Enthalpy at 298.15 K (Hartree): -402.013007
Free energy at 298.15 K (Hartree): -402.055048
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1847.5239204711
Atomization energy at 298.15 K (kcal/mol): -1858.1451378051
Atomization enthalpy at 298.15 K (kcal/mol): -1868.221049818
Atomization free energy at 298.15 K (kcal/mol): -1725.058009013