Molecule SMILES: COC=Nc1cnc[nH]1
Rotational constants A, B, C (GHz): 6.9407, 0.73432, 0.67184
Dipole moment mu (Debye): 3.3784
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1614.5217
Zero-point vibrational energy (Hartree): 0.125147
Internal energy at 0 K (Hartree): -434.09659
Internal energy at 298.15 K (Hartree): -434.087965
Enthalpy at 298.15 K (Hartree): -434.087021
Free energy at 298.15 K (Hartree): -434.131338
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1596.795169413
Atomization energy at 298.15 K (kcal/mol): -1605.602885737
Atomization enthalpy at 298.15 K (kcal/mol): -1614.49280574
Atomization free energy at 298.15 K (kcal/mol): -1488.4770758691