Molecule SMILES: C1CC2(C1)C(=O)CCO2
Rotational constants A, B, C (GHz): 2.71713, 1.59894, 1.22966
Dipole moment mu (Debye): 1.7003
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1068.2533
Zero-point vibrational energy (Hartree): 0.159811
Internal energy at 0 K (Hartree): -423.044211
Internal energy at 298.15 K (Hartree): -423.036178
Enthalpy at 298.15 K (Hartree): -423.035233
Free energy at 298.15 K (Hartree): -423.077105
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1873.0635367711
Atomization energy at 298.15 K (kcal/mol): -1884.9096516731
Atomization enthalpy at 298.15 K (kcal/mol): -1895.577932182
Atomization free energy at 298.15 K (kcal/mol): -1744.193895968