Molecule SMILES: CC1C2C(=O)OC12C=O
Rotational constants A, B, C (GHz): 2.39599, 1.51463, 1.11297
Dipole moment mu (Debye): 5.1382
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1089.9484
Zero-point vibrational energy (Hartree): 0.110532
Internal energy at 0 K (Hartree): -457.768592
Internal energy at 298.15 K (Hartree): -457.760461
Enthalpy at 298.15 K (Hartree): -457.759517
Free energy at 298.15 K (Hartree): -457.801598
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1564.1195207651
Atomization energy at 298.15 K (kcal/mol): -1572.3493013001
Atomization enthalpy at 298.15 K (kcal/mol): -1580.6462252981
Atomization free energy at 298.15 K (kcal/mol): -1461.8060608421