Molecule SMILES: Cc1c(ccc(n1)O)N
Rotational constants A, B, C (GHz): 3.03585, 1.38969, 0.96004
Dipole moment mu (Debye): 2.4901
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1185.0233
Zero-point vibrational energy (Hartree): 0.137523
Internal energy at 0 K (Hartree): -418.085974
Internal energy at 298.15 K (Hartree): -418.077723
Enthalpy at 298.15 K (Hartree): -418.076778
Free energy at 298.15 K (Hartree): -418.118333
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1738.7377052131
Atomization energy at 298.15 K (kcal/mol): -1748.669290156
Atomization enthalpy at 298.15 K (kcal/mol): -1758.151578655
Atomization free energy at 298.15 K (kcal/mol): -1622.543118701