Molecule SMILES: CC1CCN(C=O)C1C
Rotational constants A, B, C (GHz): 3.07429, 1.13267, 0.9318
Dipole moment mu (Debye): 4.3223
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1329.4436
Zero-point vibrational energy (Hartree): 0.194966
Internal energy at 0 K (Hartree): -404.399077
Internal energy at 298.15 K (Hartree): -404.389636
Enthalpy at 298.15 K (Hartree): -404.388692
Free energy at 298.15 K (Hartree): -404.433381
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -2083.131587156
Atomization energy at 298.15 K (kcal/mol): -2096.7598276181
Atomization enthalpy at 298.15 K (kcal/mol): -2109.207723651
Atomization free energy at 298.15 K (kcal/mol): -1935.038208138