Molecule SMILES: CC1(CO1)C1C2CCC12
Rotational constants A, B, C (GHz): 2.89719, 1.40098, 1.26033
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1117.1679
Zero-point vibrational energy (Hartree): 0.182328
Internal energy at 0 K (Hartree): -387.03947
Internal energy at 298.15 K (Hartree): -387.030936
Enthalpy at 298.15 K (Hartree): -387.029992
Free energy at 298.15 K (Hartree): -387.072855
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -2006.421749451
Atomization energy at 298.15 K (kcal/mol): -2019.731215341
Atomization enthalpy at 298.15 K (kcal/mol): -2031.586115369
Atomization free energy at 298.15 K (kcal/mol): -1864.745277467