Molecule SMILES: CC1C(=O)C2OCC12C
Rotational constants A, B, C (GHz): 2.14478, 1.63948, 1.32518
Dipole moment mu (Debye): 3.8903
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1077.8775
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -423.010075
Internal energy at 298.15 K (Hartree): -423.001158
Enthalpy at 298.15 K (Hartree): -423.000214
Free energy at 298.15 K (Hartree): -423.043736
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1851.642889547
Atomization energy at 298.15 K (kcal/mol): -1862.934286493
Atomization enthalpy at 298.15 K (kcal/mol): -1873.6031945111
Atomization free energy at 298.15 K (kcal/mol): -1723.254548147