Molecule SMILES: CN1CCC(=CC1=O)N
Rotational constants A, B, C (GHz): 3.02938, 1.3112, 0.94232
Dipole moment mu (Debye): 5.3679
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1239.4685
Zero-point vibrational energy (Hartree): 0.161087
Internal energy at 0 K (Hartree): -419.263184
Internal energy at 298.15 K (Hartree): -419.254304
Enthalpy at 298.15 K (Hartree): -419.25336
Free energy at 298.15 K (Hartree): -419.29652
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1849.595955189
Atomization energy at 298.15 K (kcal/mol): -1860.909942459
Atomization enthalpy at 298.15 K (kcal/mol): -1871.578850477
Atomization free energy at 298.15 K (kcal/mol): -1720.643483198