Molecule SMILES: CC(=O)C(O)CC1CC1
Rotational constants A, B, C (GHz): 3.45354, 0.86388, 0.74147
Dipole moment mu (Debye): 2.7881
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1568.7827
Zero-point vibrational energy (Hartree): 0.180064
Internal energy at 0 K (Hartree): -424.234879
Internal energy at 298.15 K (Hartree): -424.224794
Enthalpy at 298.15 K (Hartree): -424.22385
Free energy at 298.15 K (Hartree): -424.270803
Heat capacity at 298.15 K (cal/mol K): 36.673
Atomization energy at 0 K (kcal/mol): -1992.366802869
Atomization energy at 298.15 K (kcal/mol): -2004.702374791
Atomization enthalpy at 298.15 K (kcal/mol): -2016.5572748191
Atomization free energy at 298.15 K (kcal/mol): -1852.0275525641