Molecule SMILES: CC(=O)C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.08207, 1.00767, 0.93534
Dipole moment mu (Debye): 3.5315
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1324.6374
Zero-point vibrational energy (Hartree): 0.156568
Internal energy at 0 K (Hartree): -423.008736
Internal energy at 298.15 K (Hartree): -422.999549
Enthalpy at 298.15 K (Hartree): -422.998605
Free energy at 298.15 K (Hartree): -423.043918
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1850.8026549961
Atomization energy at 298.15 K (kcal/mol): -1861.924624512
Atomization enthalpy at 298.15 K (kcal/mol): -1872.59353253
Atomization free energy at 298.15 K (kcal/mol): -1723.368754785