Molecule SMILES: OC1(CC1N1CC1)C=O
Rotational constants A, B, C (GHz): 3.16891, 1.05307, 0.98391
Dipole moment mu (Debye): 3.6782
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1268.6402
Zero-point vibrational energy (Hartree): 0.145339
Internal energy at 0 K (Hartree): -439.042494
Internal energy at 298.15 K (Hartree): -439.033629
Enthalpy at 298.15 K (Hartree): -439.032685
Free energy at 298.15 K (Hartree): -439.07645
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1723.381932474
Atomization energy at 298.15 K (kcal/mol): -1733.816779635
Atomization enthalpy at 298.15 K (kcal/mol): -1743.892691648
Atomization free energy at 298.15 K (kcal/mol): -1601.5560801961