Molecule SMILES: C1CC2(C1)CCC(=O)O2
Rotational constants A, B, C (GHz): 3.80123, 1.17029, 1.06931
Dipole moment mu (Debye): 4.2912
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1179.5972
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -423.074495
Internal energy at 298.15 K (Hartree): -423.066711
Enthalpy at 298.15 K (Hartree): -423.065767
Free energy at 298.15 K (Hartree): -423.107016
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1892.0670193271
Atomization energy at 298.15 K (kcal/mol): -1904.0693839701
Atomization enthalpy at 298.15 K (kcal/mol): -1914.738291988
Atomization free energy at 298.15 K (kcal/mol): -1762.963317667