Molecule SMILES: Cc1c(cc([nH]1)O)N
Rotational constants A, B, C (GHz): 3.56751, 1.7078, 1.16564
Dipole moment mu (Debye): 1.1426
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.1579
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 994.1751
Zero-point vibrational energy (Hartree): 0.130363
Internal energy at 0 K (Hartree): -379.952009
Internal energy at 298.15 K (Hartree): -379.943238
Enthalpy at 298.15 K (Hartree): -379.942293
Free energy at 298.15 K (Hartree): -379.98481
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1558.521512976
Atomization energy at 298.15 K (kcal/mol): -1567.2376129861
Atomization enthalpy at 298.15 K (kcal/mol): -1576.127532989
Atomization free energy at 298.15 K (kcal/mol): -1451.731403847