Molecule SMILES: C1OCC11C2CN=CN12
Rotational constants A, B, C (GHz): 3.93705, 1.30405, 1.26931
Dipole moment mu (Debye): 1.3683
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1030.4746
Zero-point vibrational energy (Hartree): 0.137676
Internal energy at 0 K (Hartree): -417.958134
Internal energy at 298.15 K (Hartree): -417.95099
Enthalpy at 298.15 K (Hartree): -417.950045
Free energy at 298.15 K (Hartree): -417.98996
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1658.516954653
Atomization energy at 298.15 K (kcal/mol): -1669.143192059
Atomization enthalpy at 298.15 K (kcal/mol): -1678.625480558
Atomization free energy at 298.15 K (kcal/mol): -1541.9879058441