Molecule SMILES: Cc1cc(nc(c1)O)N
Rotational constants A, B, C (GHz): 1.98222, 1.75538, 0.93702
Dipole moment mu (Debye): 2.144
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1216.0338
Zero-point vibrational energy (Hartree): 0.13753
Internal energy at 0 K (Hartree): -418.098047
Internal energy at 298.15 K (Hartree): -418.08962
Enthalpy at 298.15 K (Hartree): -418.088676
Free energy at 298.15 K (Hartree): -418.131488
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1746.31362137
Atomization energy at 298.15 K (kcal/mol): -1756.1347647291
Atomization enthalpy at 298.15 K (kcal/mol): -1765.6176807371
Atomization free energy at 298.15 K (kcal/mol): -1630.797999596