Molecule SMILES: CN1CCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.88892, 1.25459, 0.9126
Dipole moment mu (Debye): 2.5943
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1277.2461
Zero-point vibrational energy (Hartree): 0.171988
Internal energy at 0 K (Hartree): -440.332029
Internal energy at 298.15 K (Hartree): -440.322924
Enthalpy at 298.15 K (Hartree): -440.32198
Free energy at 298.15 K (Hartree): -440.365857
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1904.725130875
Atomization energy at 298.15 K (kcal/mol): -1916.786481364
Atomization enthalpy at 298.15 K (kcal/mol): -1928.048385387
Atomization free energy at 298.15 K (kcal/mol): -1769.447995673