Molecule SMILES: CC1C2CCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.84786, 1.50235, 1.44377
Dipole moment mu (Debye): 4.5526
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1013.238
Zero-point vibrational energy (Hartree): 0.162114
Internal energy at 0 K (Hartree): -423.087753
Internal energy at 298.15 K (Hartree): -423.08037
Enthalpy at 298.15 K (Hartree): -423.079426
Free energy at 298.15 K (Hartree): -423.119311
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1900.3865336491
Atomization energy at 298.15 K (kcal/mol): -1912.6405294011
Atomization enthalpy at 298.15 K (kcal/mol): -1923.3094374191
Atomization free energy at 298.15 K (kcal/mol): -1770.6785408221