Molecule SMILES: c1nc2c(o1)CCN2
Rotational constants A, B, C (GHz): 4.85032, 2.12952, 1.51747
Dipole moment mu (Debye): 2.1619
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 782.4137
Zero-point vibrational energy (Hartree): 0.111306
Internal energy at 0 K (Hartree): -378.734431
Internal energy at 298.15 K (Hartree): -378.728549
Enthalpy at 298.15 K (Hartree): -378.727605
Free energy at 298.15 K (Hartree): -378.764434
Heat capacity at 298.15 K (cal/mol K): 22.559
Atomization energy at 0 K (kcal/mol): -1422.331979688
Atomization energy at 298.15 K (kcal/mol): -1431.083847711
Atomization enthalpy at 298.15 K (kcal/mol): -1438.788403213
Atomization free energy at 298.15 K (kcal/mol): -1327.157062149