Molecule SMILES: CC(=O)C1OC2CC12C
Rotational constants A, B, C (GHz): 2.49541, 1.45667, 1.16156
Dipole moment mu (Debye): 3.8911
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1140.5842
Zero-point vibrational energy (Hartree): 0.15635
Internal energy at 0 K (Hartree): -423.002838
Internal energy at 298.15 K (Hartree): -422.993586
Enthalpy at 298.15 K (Hartree): -422.992642
Free energy at 298.15 K (Hartree): -423.037186
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1847.1016069141
Atomization energy at 298.15 K (kcal/mol): -1858.1827883451
Atomization enthalpy at 298.15 K (kcal/mol): -1868.851696363
Atomization free energy at 298.15 K (kcal/mol): -1719.1443641971