Molecule SMILES: COC(=O)C1CC1
Rotational constants A, B, C (GHz): 7.24809, 1.6231, 1.49331
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 847.2337
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -345.678871
Internal energy at 298.15 K (Hartree): -345.67147
Enthalpy at 298.15 K (Hartree): -345.670526
Free energy at 298.15 K (Hartree): -345.71073
Heat capacity at 298.15 K (cal/mol K): 25.703
Atomization energy at 0 K (kcal/mol): -1451.848120521
Atomization energy at 298.15 K (kcal/mol): -1460.535355117
Atomization enthalpy at 298.15 K (kcal/mol): -1468.833534133
Atomization free energy at 298.15 K (kcal/mol): -1353.954206485