Molecule SMILES: CC12OC3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.51926, 2.0428, 1.42718
Dipole moment mu (Debye): 3.2396
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 939.1137
Zero-point vibrational energy (Hartree): 0.135629
Internal energy at 0 K (Hartree): -421.797363
Internal energy at 298.15 K (Hartree): -421.789929
Enthalpy at 298.15 K (Hartree): -421.788985
Free energy at 298.15 K (Hartree): -421.82908
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1718.5068150531
Atomization energy at 298.15 K (kcal/mol): -1728.9517023581
Atomization enthalpy at 298.15 K (kcal/mol): -1738.434618366
Atomization free energy at 298.15 K (kcal/mol): -1602.2695579291