Molecule SMILES: COC(=O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.85057, 1.02966, 0.98252
Dipole moment mu (Debye): 1.3449
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1370.4257
Zero-point vibrational energy (Hartree): 0.180788
Internal energy at 0 K (Hartree): -424.257867
Internal energy at 298.15 K (Hartree): -424.24753
Enthalpy at 298.15 K (Hartree): -424.246586
Free energy at 298.15 K (Hartree): -424.293495
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -2006.791979761
Atomization energy at 298.15 K (kcal/mol): -2018.969419415
Atomization enthalpy at 298.15 K (kcal/mol): -2030.824319443
Atomization free energy at 298.15 K (kcal/mol): -1866.266986792