Molecule SMILES: OC12C3CCN(C13)C2=N
Rotational constants A, B, C (GHz): 2.56352, 1.96625, 1.41789
Dipole moment mu (Debye): 2.0899
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 939.9648
Zero-point vibrational energy (Hartree): 0.137806
Internal energy at 0 K (Hartree): -417.971964
Internal energy at 298.15 K (Hartree): -417.964706
Enthalpy at 298.15 K (Hartree): -417.963762
Free energy at 298.15 K (Hartree): -418.003407
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1667.1954041231
Atomization energy at 298.15 K (kcal/mol): -1677.750105503
Atomization enthalpy at 298.15 K (kcal/mol): -1687.233021511
Atomization free energy at 298.15 K (kcal/mol): -1550.426019367