Molecule SMILES: CCN1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.37146, 1.80752, 1.44893
Dipole moment mu (Debye): 1.9905
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 918.8909
Zero-point vibrational energy (Hartree): 0.141684
Internal energy at 0 K (Hartree): -363.805337
Internal energy at 298.15 K (Hartree): -363.797838
Enthalpy at 298.15 K (Hartree): -363.796894
Free energy at 298.15 K (Hartree): -363.837332
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1615.087684272
Atomization energy at 298.15 K (kcal/mol): -1625.4911559831
Atomization enthalpy at 298.15 K (kcal/mol): -1634.9746995
Atomization free energy at 298.15 K (kcal/mol): -1501.414428922