Molecule SMILES: C1N2CC11OC=NC1C2
Rotational constants A, B, C (GHz): 3.45194, 1.84792, 1.51921
Dipole moment mu (Debye): 0.9939
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 878.0598
Zero-point vibrational energy (Hartree): 0.140317
Internal energy at 0 K (Hartree): -417.959206
Internal energy at 298.15 K (Hartree): -417.953211
Enthalpy at 298.15 K (Hartree): -417.952267
Free energy at 298.15 K (Hartree): -417.989274
Heat capacity at 298.15 K (cal/mol K): 25.459
Atomization energy at 0 K (kcal/mol): -1659.189644301
Atomization energy at 298.15 K (kcal/mol): -1670.536889548
Atomization enthalpy at 298.15 K (kcal/mol): -1680.019805556
Atomization free energy at 298.15 K (kcal/mol): -1541.55743467