Molecule SMILES: CC1OC(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.19389, 1.5024, 1.12533
Dipole moment mu (Debye): 2.6274
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1157.1886
Zero-point vibrational energy (Hartree): 0.156624
Internal energy at 0 K (Hartree): -423.003686
Internal energy at 298.15 K (Hartree): -422.99454
Enthalpy at 298.15 K (Hartree): -422.993596
Free energy at 298.15 K (Hartree): -423.0383
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1847.6337345461
Atomization energy at 298.15 K (kcal/mol): -1858.7814319311
Atomization enthalpy at 298.15 K (kcal/mol): -1869.450339949
Atomization free energy at 298.15 K (kcal/mol): -1719.843409223