Molecule SMILES: Cc1c(cnc(n1)N)O
Rotational constants A, B, C (GHz): 3.09527, 1.42337, 0.98161
Dipole moment mu (Debye): 2.0639
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1151.1733
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -434.138801
Internal energy at 298.15 K (Hartree): -434.130366
Enthalpy at 298.15 K (Hartree): -434.129422
Free energy at 298.15 K (Hartree): -434.171543
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1623.282951812
Atomization energy at 298.15 K (kcal/mol): -1632.209894846
Atomization enthalpy at 298.15 K (kcal/mol): -1641.099814849
Atomization free energy at 298.15 K (kcal/mol): -1513.706075214