Molecule SMILES: Cc1c(ncc(n1)O)N
Rotational constants A, B, C (GHz): 3.05952, 1.43274, 0.98276
Dipole moment mu (Debye): 2.3481
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1148.7228
Zero-point vibrational energy (Hartree): 0.125717
Internal energy at 0 K (Hartree): -434.138737
Internal energy at 298.15 K (Hartree): -434.130671
Enthalpy at 298.15 K (Hartree): -434.129726
Free energy at 298.15 K (Hartree): -434.170988
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1623.242791236
Atomization energy at 298.15 K (kcal/mol): -1632.401285091
Atomization enthalpy at 298.15 K (kcal/mol): -1641.290577585
Atomization free energy at 298.15 K (kcal/mol): -1513.357807719