Molecule SMILES: CCC1CC(=O)C(N)=N1
Rotational constants A, B, C (GHz): 3.21121, 1.09868, 0.86099
Dipole moment mu (Debye): 0.7083
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1356.9071
Zero-point vibrational energy (Hartree): 0.159502
Internal energy at 0 K (Hartree): -419.260016
Internal energy at 298.15 K (Hartree): -419.250846
Enthalpy at 298.15 K (Hartree): -419.249902
Free energy at 298.15 K (Hartree): -419.294207
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1847.6080066771
Atomization energy at 298.15 K (kcal/mol): -1858.7400163371
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4089243551
Atomization free energy at 298.15 K (kcal/mol): -1719.192054881