Molecule SMILES: CC(=O)C1OCC2CC12
Rotational constants A, B, C (GHz): 3.1517, 1.28018, 1.1743
Dipole moment mu (Debye): 3.6143
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1139.8433
Zero-point vibrational energy (Hartree): 0.158754
Internal energy at 0 K (Hartree): -423.035216
Internal energy at 298.15 K (Hartree): -423.026678
Enthalpy at 298.15 K (Hartree): -423.025734
Free energy at 298.15 K (Hartree): -423.068996
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1867.419093316
Atomization energy at 298.15 K (kcal/mol): -1878.9483161731
Atomization enthalpy at 298.15 K (kcal/mol): -1889.617224191
Atomization free energy at 298.15 K (kcal/mol): -1739.105425487