Molecule SMILES: OC12CC3OC1(C=O)C23
Rotational constants A, B, C (GHz): 2.76052, 1.66686, 1.21969
Dipole moment mu (Debye): 4.0473
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 991.6067
Zero-point vibrational energy (Hartree): 0.110945
Internal energy at 0 K (Hartree): -457.692313
Internal energy at 298.15 K (Hartree): -457.684859
Enthalpy at 298.15 K (Hartree): -457.683915
Free energy at 298.15 K (Hartree): -457.724183
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1516.2537617541
Atomization energy at 298.15 K (kcal/mol): -1524.9083658821
Atomization enthalpy at 298.15 K (kcal/mol): -1533.2052898801
Atomization free energy at 298.15 K (kcal/mol): -1413.227451607