Molecule SMILES: O=C1CC2NC2C2CN12
Rotational constants A, B, C (GHz): 2.47194, 2.08198, 1.42861
Dipole moment mu (Debye): 4.9902
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 926.3734
Zero-point vibrational energy (Hartree): 0.138888
Internal energy at 0 K (Hartree): -417.993679
Internal energy at 298.15 K (Hartree): -417.986799
Enthalpy at 298.15 K (Hartree): -417.985855
Free energy at 298.15 K (Hartree): -418.0248
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1680.821762058
Atomization energy at 298.15 K (kcal/mol): -1691.61366184
Atomization enthalpy at 298.15 K (kcal/mol): -1701.096577848
Atomization free energy at 298.15 K (kcal/mol): -1563.8503194041