Molecule SMILES: CC(O)CC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.2452, 1.2034, 0.94755
Dipole moment mu (Debye): 1.7779
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1341.5072
Zero-point vibrational energy (Hartree): 0.179897
Internal energy at 0 K (Hartree): -424.231635
Internal energy at 298.15 K (Hartree): -424.221514
Enthalpy at 298.15 K (Hartree): -424.22057
Free energy at 298.15 K (Hartree): -424.266956
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1990.3311636731
Atomization energy at 298.15 K (kcal/mol): -2002.6441452711
Atomization enthalpy at 298.15 K (kcal/mol): -2014.499045299
Atomization free energy at 298.15 K (kcal/mol): -1849.613525441