Molecule SMILES: CC(=O)CC1OC2CC12
Rotational constants A, B, C (GHz): 3.82963, 0.99418, 0.93242
Dipole moment mu (Debye): 3.3464
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1314.1855
Zero-point vibrational energy (Hartree): 0.157522
Internal energy at 0 K (Hartree): -423.001606
Internal energy at 298.15 K (Hartree): -422.99281
Enthalpy at 298.15 K (Hartree): -422.991866
Free energy at 298.15 K (Hartree): -423.035985
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1846.328515826
Atomization energy at 298.15 K (kcal/mol): -1857.6958413611
Atomization enthalpy at 298.15 K (kcal/mol): -1868.364749379
Atomization free energy at 298.15 K (kcal/mol): -1718.3907258881