Molecule SMILES: Cc1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 3.2493, 1.98654, 1.24525
Dipole moment mu (Debye): 1.1408
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 937.8787
Zero-point vibrational energy (Hartree): 0.130251
Internal energy at 0 K (Hartree): -379.950642
Internal energy at 298.15 K (Hartree): -379.941762
Enthalpy at 298.15 K (Hartree): -379.940818
Free energy at 298.15 K (Hartree): -379.983576
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1557.663708173
Atomization energy at 298.15 K (kcal/mol): -1566.311409702
Atomization enthalpy at 298.15 K (kcal/mol): -1575.201957214
Atomization free energy at 298.15 K (kcal/mol): -1450.9570577411