Molecule SMILES: CC1(CC1C=O)OC=O
Rotational constants A, B, C (GHz): 2.60827, 0.99762, 0.87872
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1350.3285
Zero-point vibrational energy (Hartree): 0.132295
Internal energy at 0 K (Hartree): -458.980589
Internal energy at 298.15 K (Hartree): -458.971231
Enthalpy at 298.15 K (Hartree): -458.970287
Free energy at 298.15 K (Hartree): -459.01528
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1696.8069263241
Atomization energy at 298.15 K (kcal/mol): -1706.043858804
Atomization enthalpy at 298.15 K (kcal/mol): -1715.5267748121
Atomization free energy at 298.15 K (kcal/mol): -1582.1798572941