Molecule SMILES: CC(CO)C1CO1
Rotational constants A, B, C (GHz): 4.88846, 1.63176, 1.33121
Dipole moment mu (Debye): 1.1263
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 911.0631
Zero-point vibrational energy (Hartree): 0.146822
Internal energy at 0 K (Hartree): -346.826923
Internal energy at 298.15 K (Hartree): -346.818773
Enthalpy at 298.15 K (Hartree): -346.817829
Free energy at 298.15 K (Hartree): -346.859406
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1544.4094630751
Atomization energy at 298.15 K (kcal/mol): -1554.4037989181
Atomization enthalpy at 298.15 K (kcal/mol): -1563.887969944
Atomization free energy at 298.15 K (kcal/mol): -1433.536152883