Molecule SMILES: CCN1CCC(=O)C1=N
Rotational constants A, B, C (GHz): 2.86788, 1.29207, 0.97519
Dipole moment mu (Debye): 4.184
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1238.2186
Zero-point vibrational energy (Hartree): 0.15997
Internal energy at 0 K (Hartree): -419.249338
Internal energy at 298.15 K (Hartree): -419.240223
Enthalpy at 298.15 K (Hartree): -419.239279
Free energy at 298.15 K (Hartree): -419.284143
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1840.9074655751
Atomization energy at 298.15 K (kcal/mol): -1852.0739882301
Atomization enthalpy at 298.15 K (kcal/mol): -1862.742896248
Atomization free energy at 298.15 K (kcal/mol): -1712.876804305