Molecule SMILES: CC12CCC1C(=O)O2
Rotational constants A, B, C (GHz): 3.30335, 2.10551, 1.58534
Dipole moment mu (Debye): 4.3314
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 838.7803
Zero-point vibrational energy (Hartree): 0.130596
Internal energy at 0 K (Hartree): -383.763159
Internal energy at 298.15 K (Hartree): -383.756079
Enthalpy at 298.15 K (Hartree): -383.755135
Free energy at 298.15 K (Hartree): -383.794322
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1600.891548165
Atomization energy at 298.15 K (kcal/mol): -1610.6693934031
Atomization enthalpy at 298.15 K (kcal/mol): -1619.559940915
Atomization free energy at 298.15 K (kcal/mol): -1493.4337694601