Molecule SMILES: CN1CCC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.01227, 1.38755, 0.98019
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1179.0541
Zero-point vibrational energy (Hartree): 0.150009
Internal energy at 0 K (Hartree): -435.326536
Internal energy at 298.15 K (Hartree): -435.318048
Enthalpy at 298.15 K (Hartree): -435.317104
Free energy at 298.15 K (Hartree): -435.359847
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1740.745734013
Atomization energy at 298.15 K (kcal/mol): -1751.416524558
Atomization enthalpy at 298.15 K (kcal/mol): -1761.492436571
Atomization free energy at 298.15 K (kcal/mol): -1618.154948264