Molecule SMILES: CC1C2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.82611, 2.14313, 1.5326
Dipole moment mu (Debye): 4.4049
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 875.8465
Zero-point vibrational energy (Hartree): 0.129298
Internal energy at 0 K (Hartree): -383.751442
Internal energy at 298.15 K (Hartree): -383.743782
Enthalpy at 298.15 K (Hartree): -383.742838
Free energy at 298.15 K (Hartree): -383.783123
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1593.5390252121
Atomization energy at 298.15 K (kcal/mol): -1602.9529152301
Atomization enthalpy at 298.15 K (kcal/mol): -1611.843462742
Atomization free energy at 298.15 K (kcal/mol): -1486.406296169