Molecule SMILES: CC1(C(=O)OC12CC2)C
Rotational constants A, B, C (GHz): 2.34322, 1.53742, 1.28515
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1091.0225
Zero-point vibrational energy (Hartree): 0.157138
Internal energy at 0 K (Hartree): -423.047498
Internal energy at 298.15 K (Hartree): -423.038406
Enthalpy at 298.15 K (Hartree): -423.037462
Free energy at 298.15 K (Hartree): -423.080898
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1875.1261588541
Atomization energy at 298.15 K (kcal/mol): -1886.3077417251
Atomization enthalpy at 298.15 K (kcal/mol): -1896.9766497431
Atomization free energy at 298.15 K (kcal/mol): -1746.574037605