Molecule SMILES: CC1(CC2OCC12)C=O
Rotational constants A, B, C (GHz): 3.4798, 1.1963, 1.12174
Dipole moment mu (Debye): 1.4547
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1142.2197
Zero-point vibrational energy (Hartree): 0.158034
Internal energy at 0 K (Hartree): -422.999219
Internal energy at 298.15 K (Hartree): -422.990675
Enthalpy at 298.15 K (Hartree): -422.989731
Free energy at 298.15 K (Hartree): -423.032992
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1844.8306518431
Atomization energy at 298.15 K (kcal/mol): -1856.356109646
Atomization enthalpy at 298.15 K (kcal/mol): -1867.025017664
Atomization free energy at 298.15 K (kcal/mol): -1716.512591451