Molecule SMILES: CC(O)C1CC1N1CC1
Rotational constants A, B, C (GHz): 2.89352, 1.07712, 0.87269
Dipole moment mu (Debye): 1.8086
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1410.8508
Zero-point vibrational energy (Hartree): 0.192675
Internal energy at 0 K (Hartree): -404.298278
Internal energy at 298.15 K (Hartree): -404.288454
Enthalpy at 298.15 K (Hartree): -404.287509
Free energy at 298.15 K (Hartree): -404.333347
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -2019.879307465
Atomization energy at 298.15 K (kcal/mol): -2033.26721198
Atomization enthalpy at 298.15 K (kcal/mol): -2045.714480504
Atomization free energy at 298.15 K (kcal/mol): -1872.265972832