Molecule SMILES: Cc1cn2c(o1)ncn2
Rotational constants A, B, C (GHz): 5.44155, 1.35628, 1.09308
Dipole moment mu (Debye): 4.049
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1040.8528
Zero-point vibrational energy (Hartree): 0.103733
Internal energy at 0 K (Hartree): -432.895955
Internal energy at 298.15 K (Hartree): -432.889244
Enthalpy at 298.15 K (Hartree): -432.888299
Free energy at 298.15 K (Hartree): -432.927113
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1471.237521112
Atomization energy at 298.15 K (kcal/mol): -1479.469184174
Atomization enthalpy at 298.15 K (kcal/mol): -1487.172484658
Atomization free energy at 298.15 K (kcal/mol): -1374.03763203