Molecule SMILES: Cc1nc2c(o1)CCN2
Rotational constants A, B, C (GHz): 4.71317, 1.24713, 1.0092
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1167.0668
Zero-point vibrational energy (Hartree): 0.138633
Internal energy at 0 K (Hartree): -418.035414
Internal energy at 298.15 K (Hartree): -418.027729
Enthalpy at 298.15 K (Hartree): -418.026785
Free energy at 298.15 K (Hartree): -418.067832
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1707.0108501731
Atomization energy at 298.15 K (kcal/mol): -1717.2976052101
Atomization enthalpy at 298.15 K (kcal/mol): -1726.780521218
Atomization free energy at 298.15 K (kcal/mol): -1590.8532866921