Molecule SMILES: OC12CC(C1)(C=O)C2=O
Rotational constants A, B, C (GHz): 3.07158, 1.2773, 1.08533
Dipole moment mu (Debye): 3.3406
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1099.936
Zero-point vibrational energy (Hartree): 0.110392
Internal energy at 0 K (Hartree): -457.733663
Internal energy at 298.15 K (Hartree): -457.725314
Enthalpy at 298.15 K (Hartree): -457.72437
Free energy at 298.15 K (Hartree): -457.766944
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1542.2012589041
Atomization energy at 298.15 K (kcal/mol): -1550.2942424771
Atomization enthalpy at 298.15 K (kcal/mol): -1558.591166475
Atomization free energy at 298.15 K (kcal/mol): -1440.0603639561