Molecule SMILES: CC(O)C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.62916, 1.42885, 1.06487
Dipole moment mu (Debye): 2.1313
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1155.809
Zero-point vibrational energy (Hartree): 0.157111
Internal energy at 0 K (Hartree): -460.113774
Internal energy at 298.15 K (Hartree): -460.104611
Enthalpy at 298.15 K (Hartree): -460.103667
Free energy at 298.15 K (Hartree): -460.147857
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1780.0390925751
Atomization energy at 298.15 K (kcal/mol): -1791.175494798
Atomization enthalpy at 298.15 K (kcal/mol): -1801.844402816
Atomization free energy at 298.15 K (kcal/mol): -1651.659536301