Molecule SMILES: Cc1c(cccc1O)N
Rotational constants A, B, C (GHz): 2.26457, 1.79675, 1.00997
Dipole moment mu (Debye): 2.6738
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1146.7584
Zero-point vibrational energy (Hartree): 0.148939
Internal energy at 0 K (Hartree): -402.023048
Internal energy at 298.15 K (Hartree): -402.014509
Enthalpy at 298.15 K (Hartree): -402.013565
Free energy at 298.15 K (Hartree): -402.055637
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1847.8552452231
Atomization energy at 298.15 K (kcal/mol): -1858.495287827
Atomization enthalpy at 298.15 K (kcal/mol): -1868.57119984
Atomization free energy at 298.15 K (kcal/mol): -1725.427611814