Molecule SMILES: CCOc1cncnn1
Rotational constants A, B, C (GHz): 5.24348, 0.97312, 0.82929
Dipole moment mu (Debye): 2.4838
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1353.216
Zero-point vibrational energy (Hartree): 0.125057
Internal energy at 0 K (Hartree): -434.079192
Internal energy at 298.15 K (Hartree): -434.071206
Enthalpy at 298.15 K (Hartree): -434.070262
Free energy at 298.15 K (Hartree): -434.112427
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1585.877767831
Atomization energy at 298.15 K (kcal/mol): -1595.0864624061
Atomization enthalpy at 298.15 K (kcal/mol): -1603.976382409
Atomization free energy at 298.15 K (kcal/mol): -1476.6102531701