Molecule SMILES: CCC1(C(=O)CN1)CC
Rotational constants A, B, C (GHz): 1.91357, 1.40491, 1.17867
Dipole moment mu (Debye): 2.3894
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1243.7102
Zero-point vibrational energy (Hartree): 0.192271
Internal energy at 0 K (Hartree): -404.352572
Internal energy at 298.15 K (Hartree): -404.342312
Enthalpy at 298.15 K (Hartree): -404.341367
Free energy at 298.15 K (Hartree): -404.387877
Heat capacity at 298.15 K (cal/mol K): 37.548
Atomization energy at 0 K (kcal/mol): -2053.949281111
Atomization energy at 298.15 K (kcal/mol): -2067.0635917021
Atomization enthalpy at 298.15 K (kcal/mol): -2079.510860226
Atomization free energy at 298.15 K (kcal/mol): -1906.4840386021