Molecule SMILES: CC(=O)C12CC1(C)OC2
Rotational constants A, B, C (GHz): 2.5448, 1.43259, 1.17316
Dipole moment mu (Debye): 1.5985
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1133.7957
Zero-point vibrational energy (Hartree): 0.156702
Internal energy at 0 K (Hartree): -423.016158
Internal energy at 298.15 K (Hartree): -423.006934
Enthalpy at 298.15 K (Hartree): -423.00599
Free energy at 298.15 K (Hartree): -423.050279
Heat capacity at 298.15 K (cal/mol K): 34.047
Atomization energy at 0 K (kcal/mol): -1855.4600267941
Atomization energy at 298.15 K (kcal/mol): -1866.558778477
Atomization enthalpy at 298.15 K (kcal/mol): -1877.227686495
Atomization free energy at 298.15 K (kcal/mol): -1727.360339534