Molecule SMILES: Cc1cc(cnc1N)O
Rotational constants A, B, C (GHz): 3.06069, 1.35406, 0.94526
Dipole moment mu (Debye): 3.1478
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1199.7714
Zero-point vibrational energy (Hartree): 0.137264
Internal energy at 0 K (Hartree): -418.078441
Internal energy at 298.15 K (Hartree): -418.070064
Enthalpy at 298.15 K (Hartree): -418.06912
Free energy at 298.15 K (Hartree): -418.11088
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1734.0106799161
Atomization energy at 298.15 K (kcal/mol): -1743.863198725
Atomization enthalpy at 298.15 K (kcal/mol): -1753.346114733
Atomization free energy at 298.15 K (kcal/mol): -1617.866294124