Molecule SMILES: CC1=C(N)COC1=N
Rotational constants A, B, C (GHz): 3.10464, 2.09697, 1.27284
Dipole moment mu (Debye): 4.7764
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 928.3518
Zero-point vibrational energy (Hartree): 0.131364
Internal energy at 0 K (Hartree): -379.958511
Internal energy at 298.15 K (Hartree): -379.950534
Enthalpy at 298.15 K (Hartree): -379.949589
Free energy at 298.15 K (Hartree): -379.990802
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1562.601576494
Atomization energy at 298.15 K (kcal/mol): -1571.81591865
Atomization enthalpy at 298.15 K (kcal/mol): -1580.705838653
Atomization free energy at 298.15 K (kcal/mol): -1455.491437775