Molecule SMILES: CC1C(OC11CC1)C=O
Rotational constants A, B, C (GHz): 3.03306, 1.13872, 0.93929
Dipole moment mu (Debye): 2.8794
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1283.0383
Zero-point vibrational energy (Hartree): 0.156361
Internal energy at 0 K (Hartree): -423.002341
Internal energy at 298.15 K (Hartree): -422.993128
Enthalpy at 298.15 K (Hartree): -422.992184
Free energy at 298.15 K (Hartree): -423.037208
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1846.7897349411
Atomization energy at 298.15 K (kcal/mol): -1857.895389223
Atomization enthalpy at 298.15 K (kcal/mol): -1868.564297241
Atomization free energy at 298.15 K (kcal/mol): -1719.1581693951