Molecule SMILES: CN1CCNC=CC1=O
Rotational constants A, B, C (GHz): 2.58832, 1.5634, 1.02598
Dipole moment mu (Debye): 5.7623
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1159.6926
Zero-point vibrational energy (Hartree): 0.161513
Internal energy at 0 K (Hartree): -419.245006
Internal energy at 298.15 K (Hartree): -419.236095
Enthalpy at 298.15 K (Hartree): -419.235151
Free energy at 298.15 K (Hartree): -419.278942
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1838.189096587
Atomization energy at 298.15 K (kcal/mol): -1849.483631078
Atomization enthalpy at 298.15 K (kcal/mol): -1860.152539096
Atomization free energy at 298.15 K (kcal/mol): -1709.613129996