Molecule SMILES: C1C2OC2C2=NC=CN12
Rotational constants A, B, C (GHz): 4.08554, 1.6523, 1.28031
Dipole moment mu (Debye): 4.0371
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 932.2185
Zero-point vibrational energy (Hartree): 0.116443
Internal energy at 0 K (Hartree): -416.824512
Internal energy at 298.15 K (Hartree): -416.818386
Enthalpy at 298.15 K (Hartree): -416.817442
Free energy at 298.15 K (Hartree): -416.854996
Heat capacity at 298.15 K (cal/mol K): 24.528
Atomization energy at 0 K (kcal/mol): -1575.0105669691
Atomization energy at 298.15 K (kcal/mol): -1584.498503049
Atomization enthalpy at 298.15 K (kcal/mol): -1592.795427047
Atomization free energy at 298.15 K (kcal/mol): -1471.0103628541