Molecule SMILES: CC1(C(=O)C(=O)CO1)C
Rotational constants A, B, C (GHz): 2.48427, 1.54283, 1.20953
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.1339
Electronic spatial extent r2 (Bohr^2): 1072.335
Zero-point vibrational energy (Hartree): 0.132887
Internal energy at 0 K (Hartree): -458.992797
Internal energy at 298.15 K (Hartree): -458.983746
Enthalpy at 298.15 K (Hartree): -458.982802
Free energy at 298.15 K (Hartree): -459.026611
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1704.4675561961
Atomization energy at 298.15 K (kcal/mol): -1713.8971339391
Atomization enthalpy at 298.15 K (kcal/mol): -1723.380049947
Atomization free energy at 298.15 K (kcal/mol): -1589.2901617731