Molecule SMILES: OC12CCC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.27768, 1.50017, 1.44031
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1048.8248
Zero-point vibrational energy (Hartree): 0.158177
Internal energy at 0 K (Hartree): -423.015644
Internal energy at 298.15 K (Hartree): -423.007033
Enthalpy at 298.15 K (Hartree): -423.006089
Free energy at 298.15 K (Hartree): -423.049205
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1855.1374871681
Atomization energy at 298.15 K (kcal/mol): -1866.620901868
Atomization enthalpy at 298.15 K (kcal/mol): -1877.289809886
Atomization free energy at 298.15 K (kcal/mol): -1726.686394868