Molecule SMILES: c1coc2c1CN=CN2
Rotational constants A, B, C (GHz): 3.78636, 1.63116, 1.15084
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 987.8212
Zero-point vibrational energy (Hartree): 0.116339
Internal energy at 0 K (Hartree): -416.841733
Internal energy at 298.15 K (Hartree): -416.835055
Enthalpy at 298.15 K (Hartree): -416.83411
Free energy at 298.15 K (Hartree): -416.87285
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1585.816899458
Atomization energy at 298.15 K (kcal/mol): -1594.95845057
Atomization enthalpy at 298.15 K (kcal/mol): -1603.254747059
Atomization free energy at 298.15 K (kcal/mol): -1482.21390854