Molecule SMILES: CC(O)C1(CC=O)CC1
Rotational constants A, B, C (GHz): 2.15797, 1.27423, 0.97167
Dipole moment mu (Debye): 2.6138
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1293.1317
Zero-point vibrational energy (Hartree): 0.179612
Internal energy at 0 K (Hartree): -424.221651
Internal energy at 298.15 K (Hartree): -424.211461
Enthalpy at 298.15 K (Hartree): -424.210517
Free energy at 298.15 K (Hartree): -424.257364
Heat capacity at 298.15 K (cal/mol K): 37.356
Atomization energy at 0 K (kcal/mol): -1984.0661138171
Atomization energy at 298.15 K (kcal/mol): -1996.335797294
Atomization enthalpy at 298.15 K (kcal/mol): -2008.190697322
Atomization free energy at 298.15 K (kcal/mol): -1843.594459113