Molecule SMILES: CC1=C(N)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.20288, 1.97185, 1.12416
Dipole moment mu (Debye): 6.2916
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1066.6551
Zero-point vibrational energy (Hartree): 0.136494
Internal energy at 0 K (Hartree): -418.033157
Internal energy at 298.15 K (Hartree): -418.024691
Enthalpy at 298.15 K (Hartree): -418.023746
Free energy at 298.15 K (Hartree): -418.066073
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1705.5945623601
Atomization energy at 298.15 K (kcal/mol): -1715.3912328681
Atomization enthalpy at 298.15 K (kcal/mol): -1724.873521367
Atomization free energy at 298.15 K (kcal/mol): -1589.7494983611