Molecule SMILES: CC(=O)CN1CC(C1)O
Rotational constants A, B, C (GHz): 3.78892, 0.82968, 0.77579
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1508.8103
Zero-point vibrational energy (Hartree): 0.168494
Internal energy at 0 K (Hartree): -440.269421
Internal energy at 298.15 K (Hartree): -440.259586
Enthalpy at 298.15 K (Hartree): -440.258641
Free energy at 298.15 K (Hartree): -440.305436
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1865.4380474031
Atomization energy at 298.15 K (kcal/mol): -1877.041316322
Atomization enthalpy at 298.15 K (kcal/mol): -1888.302592836
Atomization free energy at 298.15 K (kcal/mol): -1731.533274384