Molecule SMILES: CCN1CC(=CC1=O)N
Rotational constants A, B, C (GHz): 2.68228, 1.23465, 0.89283
Dipole moment mu (Debye): 5.5921
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1318.2259
Zero-point vibrational energy (Hartree): 0.160048
Internal energy at 0 K (Hartree): -419.265465
Internal energy at 298.15 K (Hartree): -419.256231
Enthalpy at 298.15 K (Hartree): -419.255287
Free energy at 298.15 K (Hartree): -419.299977
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1851.027303218
Atomization energy at 298.15 K (kcal/mol): -1862.119152302
Atomization enthalpy at 298.15 K (kcal/mol): -1872.78806032
Atomization free energy at 298.15 K (kcal/mol): -1722.812781811