Molecule SMILES: O=C1CCC1C1CN1
Rotational constants A, B, C (GHz): 3.87766, 1.48134, 1.13935
Dipole moment mu (Debye): 2.494
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1036.9375
Zero-point vibrational energy (Hartree): 0.142281
Internal energy at 0 K (Hartree): -363.838921
Internal energy at 298.15 K (Hartree): -363.831252
Enthalpy at 298.15 K (Hartree): -363.830308
Free energy at 298.15 K (Hartree): -363.871768
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1636.1619465281
Atomization energy at 298.15 K (kcal/mol): -1646.4587417091
Atomization enthalpy at 298.15 K (kcal/mol): -1655.942285226
Atomization free energy at 298.15 K (kcal/mol): -1523.023328846