Molecule SMILES: OC12C(NC1=N)C2C#N
Rotational constants A, B, C (GHz): 2.36712, 1.56105, 1.31791
Dipole moment mu (Debye): 3.8409
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 996.5501
Zero-point vibrational energy (Hartree): 0.100686
Internal energy at 0 K (Hartree): -432.835156
Internal energy at 298.15 K (Hartree): -432.827068
Enthalpy at 298.15 K (Hartree): -432.826124
Free energy at 298.15 K (Hartree): -432.868028
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1433.085601421
Atomization energy at 298.15 K (kcal/mol): -1440.45318459
Atomization enthalpy at 298.15 K (kcal/mol): -1448.157112583
Atomization free energy at 298.15 K (kcal/mol): -1336.961262765