Molecule SMILES: CC(O)C1CC2(CC2)C1
Rotational constants A, B, C (GHz): 3.9549, 0.85836, 0.77659
Dipole moment mu (Debye): 1.443
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1559.5564
Zero-point vibrational energy (Hartree): 0.204525
Internal energy at 0 K (Hartree): -388.268367
Internal energy at 298.15 K (Hartree): -388.258606
Enthalpy at 298.15 K (Hartree): -388.257662
Free energy at 298.15 K (Hartree): -388.303228
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -2149.7140571101
Atomization energy at 298.15 K (kcal/mol): -2164.030674945
Atomization enthalpy at 298.15 K (kcal/mol): -2177.071566983
Atomization free energy at 298.15 K (kcal/mol): -1995.592826638