Molecule SMILES: CC(=O)C1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.75113, 1.20239, 0.90097
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1263.1361
Zero-point vibrational energy (Hartree): 0.132296
Internal energy at 0 K (Hartree): -458.985356
Internal energy at 298.15 K (Hartree): -458.975971
Enthalpy at 298.15 K (Hartree): -458.975027
Free energy at 298.15 K (Hartree): -459.020235
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1699.7982617271
Atomization energy at 298.15 K (kcal/mol): -1709.0182514641
Atomization enthalpy at 298.15 K (kcal/mol): -1718.5011674721
Atomization free energy at 298.15 K (kcal/mol): -1585.289164389