Molecule SMILES: OC1C(CC1=O)N1CC1
Rotational constants A, B, C (GHz): 3.42305, 1.08902, 0.87341
Dipole moment mu (Debye): 2.548
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1300.6225
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -439.048948
Internal energy at 298.15 K (Hartree): -439.040044
Enthalpy at 298.15 K (Hartree): -439.039099
Free energy at 298.15 K (Hartree): -439.08309
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1727.4318755601
Atomization energy at 298.15 K (kcal/mol): -1737.8422498701
Atomization enthalpy at 298.15 K (kcal/mol): -1747.9175343741
Atomization free energy at 298.15 K (kcal/mol): -1605.722739956