Molecule SMILES: CC1NC(C2CN2)C1=O
Rotational constants A, B, C (GHz): 2.87839, 1.22642, 1.09768
Dipole moment mu (Debye): 3.3488
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1195.1347
Zero-point vibrational energy (Hartree): 0.159158
Internal energy at 0 K (Hartree): -419.171202
Internal energy at 298.15 K (Hartree): -419.162262
Enthalpy at 298.15 K (Hartree): -419.161318
Free energy at 298.15 K (Hartree): -419.205534
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1791.876422351
Atomization energy at 298.15 K (kcal/mol): -1803.152759081
Atomization enthalpy at 298.15 K (kcal/mol): -1813.821667099
Atomization free energy at 298.15 K (kcal/mol): -1663.548949324