Molecule SMILES: CC1=COC(=N)C(N)=C1
Rotational constants A, B, C (GHz): 3.10963, 1.37828, 0.96139
Dipole moment mu (Debye): 2.3998
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1197.2407
Zero-point vibrational energy (Hartree): 0.137075
Internal energy at 0 K (Hartree): -418.052658
Internal energy at 298.15 K (Hartree): -418.044349
Enthalpy at 298.15 K (Hartree): -418.043405
Free energy at 298.15 K (Hartree): -418.085158
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1717.831615369
Atomization energy at 298.15 K (kcal/mol): -1727.72680479
Atomization enthalpy at 298.15 K (kcal/mol): -1737.209720798
Atomization free energy at 298.15 K (kcal/mol): -1601.725507626