Molecule SMILES: COC(C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.72167, 1.10305, 0.9834
Dipole moment mu (Debye): 3.4354
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1321.2836
Zero-point vibrational energy (Hartree): 0.168495
Internal energy at 0 K (Hartree): -440.269249
Internal energy at 298.15 K (Hartree): -440.259089
Enthalpy at 298.15 K (Hartree): -440.258145
Free energy at 298.15 K (Hartree): -440.305197
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -1865.3301158551
Atomization energy at 298.15 K (kcal/mol): -1876.7294443491
Atomization enthalpy at 298.15 K (kcal/mol): -1887.991348372
Atomization free energy at 298.15 K (kcal/mol): -1731.3832997331