Molecule SMILES: CC1CC(=O)CCN1C
Rotational constants A, B, C (GHz): 2.62591, 1.32356, 0.94265
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1289.6615
Zero-point vibrational energy (Hartree): 0.194669
Internal energy at 0 K (Hartree): -404.375662
Internal energy at 298.15 K (Hartree): -404.36653
Enthalpy at 298.15 K (Hartree): -404.365585
Free energy at 298.15 K (Hartree): -404.409312
Heat capacity at 298.15 K (cal/mol K): 35.129
Atomization energy at 0 K (kcal/mol): -2068.438463921
Atomization energy at 298.15 K (kcal/mol): -2082.2606046641
Atomization enthalpy at 298.15 K (kcal/mol): -2094.707873188
Atomization free energy at 298.15 K (kcal/mol): -1919.934694017