Molecule SMILES: CC1C(O)C2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.21552, 1.65079, 1.10572
Dipole moment mu (Debye): 3.2491
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1141.3807
Zero-point vibrational energy (Hartree): 0.157422
Internal energy at 0 K (Hartree): -423.022727
Internal energy at 298.15 K (Hartree): -423.013437
Enthalpy at 298.15 K (Hartree): -423.012493
Free energy at 298.15 K (Hartree): -423.057078
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1859.582133415
Atomization energy at 298.15 K (kcal/mol): -1870.639469504
Atomization enthalpy at 298.15 K (kcal/mol): -1881.308377522
Atomization free energy at 298.15 K (kcal/mol): -1731.626773225